Molecule SMILES: CC1NC11C=CCC1O
Rotational constants A, B, C (GHz): 2.42068, 1.48039, 1.12849
Dipole moment mu (Debye): 1.8257
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1162.2328
Zero-point vibrational energy (Hartree): 0.17138
Internal energy at 0 K (Hartree): -403.135432
Internal energy at 298.15 K (Hartree): -403.126695
Enthalpy at 298.15 K (Hartree): -403.125751
Free energy at 298.15 K (Hartree): -403.168685
Heat capacity at 298.15 K (cal/mol K): 33.823
Atomization energy at 0 K (kcal/mol): -1918.034596765
Atomization energy at 298.15 K (kcal/mol): -1930.327498075
Atomization enthalpy at 298.15 K (kcal/mol): -1941.589402098
Atomization free energy at 298.15 K (kcal/mol): -1782.65266756