Molecule SMILES: NC(=O)C12CC1COC2
Rotational constants A, B, C (GHz): 3.22193, 1.34529, 1.0984
Dipole moment mu (Debye): 2.276
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1112.2333
Zero-point vibrational energy (Hartree): 0.149059
Internal energy at 0 K (Hartree): -439.113356
Internal energy at 298.15 K (Hartree): -439.105126
Enthalpy at 298.15 K (Hartree): -439.104181
Free energy at 298.15 K (Hartree): -439.146284
Heat capacity at 298.15 K (cal/mol K): 31.421
Atomization energy at 0 K (kcal/mol): -1767.8484752321
Atomization energy at 298.15 K (kcal/mol): -1778.681790608
Atomization enthalpy at 298.15 K (kcal/mol): -1788.757075112
Atomization free energy at 298.15 K (kcal/mol): -1645.377543702