Molecule SMILES: OC1CC1C(=N)NC=O
Rotational constants A, B, C (GHz): 4.04336, 0.92744, 0.83166
Dipole moment mu (Debye): 5.0753
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1366.1002
Zero-point vibrational energy (Hartree): 0.13618
Internal energy at 0 K (Hartree): -455.16108
Internal energy at 298.15 K (Hartree): -455.152547
Enthalpy at 298.15 K (Hartree): -455.151603
Free energy at 298.15 K (Hartree): -455.194866
Heat capacity at 298.15 K (cal/mol K): 31.753
Atomization energy at 0 K (kcal/mol): -1649.1915434041
Atomization energy at 298.15 K (kcal/mol): -1658.9455433
Atomization enthalpy at 298.15 K (kcal/mol): -1668.428459308
Atomization free energy at 298.15 K (kcal/mol): -1533.636388563