Molecule SMILES: CC1(OC=N)C2CC1O2
Rotational constants A, B, C (GHz): 2.99618, 1.46259, 1.29249
Dipole moment mu (Debye): 1.5581
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1043.8582
Zero-point vibrational energy (Hartree): 0.146484
Internal energy at 0 K (Hartree): -439.009837
Internal energy at 298.15 K (Hartree): -439.001653
Enthalpy at 298.15 K (Hartree): -439.000709
Free energy at 298.15 K (Hartree): -439.042496
Heat capacity at 298.15 K (cal/mol K): 31.443
Atomization energy at 0 K (kcal/mol): -1702.889371061
Atomization energy at 298.15 K (kcal/mol): -1713.751551851
Atomization enthalpy at 298.15 K (kcal/mol): -1723.827463864
Atomization free energy at 298.15 K (kcal/mol): -1580.2496396101