Molecule SMILES: CC1=CC(=CO1)C1CN1
Rotational constants A, B, C (GHz): 4.35111, 0.98128, 0.85435
Dipole moment mu (Debye): 1.8554
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1366.2099
Zero-point vibrational energy (Hartree): 0.148626
Internal energy at 0 K (Hartree): -401.955554
Internal energy at 298.15 K (Hartree): -401.947236
Enthalpy at 298.15 K (Hartree): -401.946292
Free energy at 298.15 K (Hartree): -401.98903
Heat capacity at 298.15 K (cal/mol K): 30.906
Atomization energy at 0 K (kcal/mol): -1805.5021527771
Atomization energy at 298.15 K (kcal/mol): -1816.28087487
Atomization enthalpy at 298.15 K (kcal/mol): -1826.356786883
Atomization free energy at 298.15 K (kcal/mol): -1683.6311198511