Molecule SMILES: OCCC12CC1NC2=O
Rotational constants A, B, C (GHz): 3.05252, 1.05445, 0.87307
Dipole moment mu (Debye): 3.0771
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1327.0251
Zero-point vibrational energy (Hartree): 0.14747
Internal energy at 0 K (Hartree): -439.072282
Internal energy at 298.15 K (Hartree): -439.063493
Enthalpy at 298.15 K (Hartree): -439.062549
Free energy at 298.15 K (Hartree): -439.106381
Heat capacity at 298.15 K (cal/mol K): 32.425
Atomization energy at 0 K (kcal/mol): -1742.074170566
Atomization energy at 298.15 K (kcal/mol): -1752.556708411
Atomization enthalpy at 298.15 K (kcal/mol): -1762.632620424
Atomization free energy at 298.15 K (kcal/mol): -1620.338052075