Molecule SMILES: CC1OC2CC2NC1=O
Rotational constants A, B, C (GHz): 2.85211, 1.58546, 1.11408
Dipole moment mu (Debye): 3.3603
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1089.79
Zero-point vibrational energy (Hartree): 0.14848
Internal energy at 0 K (Hartree): -439.106173
Internal energy at 298.15 K (Hartree): -439.098119
Enthalpy at 298.15 K (Hartree): -439.097175
Free energy at 298.15 K (Hartree): -439.138783
Heat capacity at 298.15 K (cal/mol K): 31.122
Atomization energy at 0 K (kcal/mol): -1763.3410780851
Atomization energy at 298.15 K (kcal/mol): -1774.284835045
Atomization enthalpy at 298.15 K (kcal/mol): -1784.360747058
Atomization free energy at 298.15 K (kcal/mol): -1640.6705986931