Molecule SMILES: COC12CC3NC1C23O
Rotational constants A, B, C (GHz): 2.56449, 1.55438, 1.27539
Dipole moment mu (Debye): 1.5717
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1058.7672
Zero-point vibrational energy (Hartree): 0.147197
Internal energy at 0 K (Hartree): -438.982242
Internal energy at 298.15 K (Hartree): -438.973991
Enthalpy at 298.15 K (Hartree): -438.973047
Free energy at 298.15 K (Hartree): -439.014959
Heat capacity at 298.15 K (cal/mol K): 31.696
Atomization energy at 0 K (kcal/mol): -1685.573260206
Atomization energy at 298.15 K (kcal/mol): -1696.393397893
Atomization enthalpy at 298.15 K (kcal/mol): -1706.469309906
Atomization free energy at 298.15 K (kcal/mol): -1562.9699242771