Molecule SMILES: CCC1CNC(=O)O1
Rotational constants A, B, C (GHz): 4.22103, 1.42531, 1.12121
Dipole moment mu (Debye): 4.8315
Isotropic polarizability alpha (Bohr^3): 64.74
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1058.4292
Zero-point vibrational energy (Hartree): 0.143568
Internal energy at 0 K (Hartree): -401.061841
Internal energy at 298.15 K (Hartree): -401.054035
Enthalpy at 298.15 K (Hartree): -401.053091
Free energy at 298.15 K (Hartree): -401.094372
Heat capacity at 298.15 K (cal/mol K): 28.389
Atomization energy at 0 K (kcal/mol): -1639.3704000451
Atomization energy at 298.15 K (kcal/mol): -1649.5805989841
Atomization enthalpy at 298.15 K (kcal/mol): -1659.064142501
Atomization free energy at 298.15 K (kcal/mol): -1525.7774658471