Molecule SMILES: CN1C2C1C(C)=CC2O
Rotational constants A, B, C (GHz): 2.04704, 1.695, 1.06166
Dipole moment mu (Debye): 2.598
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1197.9212
Zero-point vibrational energy (Hartree): 0.170704
Internal energy at 0 K (Hartree): -403.128945
Internal energy at 298.15 K (Hartree): -403.120154
Enthalpy at 298.15 K (Hartree): -403.11921
Free energy at 298.15 K (Hartree): -403.161965
Heat capacity at 298.15 K (cal/mol K): 34.012
Atomization energy at 0 K (kcal/mol): -1913.963945882
Atomization energy at 298.15 K (kcal/mol): -1926.2229617061
Atomization enthalpy at 298.15 K (kcal/mol): -1937.484865729
Atomization free energy at 298.15 K (kcal/mol): -1778.43580708