Molecule SMILES: CC1CC2OC(=O)C2N1
Rotational constants A, B, C (GHz): 2.5909, 1.59832, 1.42713
Dipole moment mu (Debye): 3.3552
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 997.3039
Zero-point vibrational energy (Hartree): 0.149548
Internal energy at 0 K (Hartree): -439.117372
Internal energy at 298.15 K (Hartree): -439.109636
Enthalpy at 298.15 K (Hartree): -439.108692
Free energy at 298.15 K (Hartree): -439.149608
Heat capacity at 298.15 K (cal/mol K): 29.842
Atomization energy at 0 K (kcal/mol): -1770.3685513761
Atomization energy at 298.15 K (kcal/mol): -1781.5118561981
Atomization enthalpy at 298.15 K (kcal/mol): -1791.5877682111
Atomization free energy at 298.15 K (kcal/mol): -1647.463383618