Molecule SMILES: OC1CCC2C1N2C=O
Rotational constants A, B, C (GHz): 3.74326, 1.07986, 0.95591
Dipole moment mu (Debye): 2.4108
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1237.0825
Zero-point vibrational energy (Hartree): 0.148144
Internal energy at 0 K (Hartree): -439.090251
Internal energy at 298.15 K (Hartree): -439.081991
Enthalpy at 298.15 K (Hartree): -439.081047
Free energy at 298.15 K (Hartree): -439.123285
Heat capacity at 298.15 K (cal/mol K): 31.008
Atomization energy at 0 K (kcal/mol): -1753.3498797871
Atomization energy at 298.15 K (kcal/mol): -1764.164369893
Atomization enthalpy at 298.15 K (kcal/mol): -1774.240281906
Atomization free energy at 298.15 K (kcal/mol): -1630.9454642111