Molecule SMILES: COC1C2CC1(N2)C=O
Rotational constants A, B, C (GHz): 1.99485, 1.82568, 1.13783
Dipole moment mu (Debye): 1.3776
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1103.016
Zero-point vibrational energy (Hartree): 0.146797
Internal energy at 0 K (Hartree): -439.007344
Internal energy at 298.15 K (Hartree): -438.998847
Enthalpy at 298.15 K (Hartree): -438.997903
Free energy at 298.15 K (Hartree): -439.040759
Heat capacity at 298.15 K (cal/mol K): 31.207
Atomization energy at 0 K (kcal/mol): -1701.3249911241
Atomization energy at 298.15 K (kcal/mol): -1711.990761597
Atomization enthalpy at 298.15 K (kcal/mol): -1722.06667361
Atomization free energy at 298.15 K (kcal/mol): -1579.1596564771