Molecule SMILES: CC1OC(=O)C1C1CN1
Rotational constants A, B, C (GHz): 2.30066, 1.62939, 1.13588
Dipole moment mu (Debye): 3.4817
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1104.5243
Zero-point vibrational energy (Hartree): 0.147959
Internal energy at 0 K (Hartree): -439.085952
Internal energy at 298.15 K (Hartree): -439.077462
Enthalpy at 298.15 K (Hartree): -439.076518
Free energy at 298.15 K (Hartree): -439.119514
Heat capacity at 298.15 K (cal/mol K): 31.167
Atomization energy at 0 K (kcal/mol): -1750.6522185961
Atomization energy at 298.15 K (kcal/mol): -1761.3223816321
Atomization enthalpy at 298.15 K (kcal/mol): -1771.398293645
Atomization free energy at 298.15 K (kcal/mol): -1628.579127772