Molecule SMILES: OC1CC2C(C1)N2C=O
Rotational constants A, B, C (GHz): 2.72394, 1.36139, 1.19931
Dipole moment mu (Debye): 2.2628
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1089.7356
Zero-point vibrational energy (Hartree): 0.14846
Internal energy at 0 K (Hartree): -439.088543
Internal energy at 298.15 K (Hartree): -439.080399
Enthalpy at 298.15 K (Hartree): -439.079455
Free energy at 298.15 K (Hartree): -439.121362
Heat capacity at 298.15 K (cal/mol K): 30.77
Atomization energy at 0 K (kcal/mol): -1752.2780944151
Atomization energy at 298.15 K (kcal/mol): -1763.1653755651
Atomization enthalpy at 298.15 K (kcal/mol): -1773.241287578
Atomization free energy at 298.15 K (kcal/mol): -1629.7387644041