Molecule SMILES: CC1CC2COC(=O)N12
Rotational constants A, B, C (GHz): 2.37833, 1.95883, 1.23922
Dipole moment mu (Debye): 4.9423
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1019.9303
Zero-point vibrational energy (Hartree): 0.149382
Internal energy at 0 K (Hartree): -439.118723
Internal energy at 298.15 K (Hartree): -439.110896
Enthalpy at 298.15 K (Hartree): -439.109952
Free energy at 298.15 K (Hartree): -439.151646
Heat capacity at 298.15 K (cal/mol K): 29.357
Atomization energy at 0 K (kcal/mol): -1771.2163160351
Atomization energy at 298.15 K (kcal/mol): -1782.3025175381
Atomization enthalpy at 298.15 K (kcal/mol): -1792.3784295511
Atomization free energy at 298.15 K (kcal/mol): -1648.7422469601