Molecule SMILES: CN1C2C=CC1C2(C)O
Rotational constants A, B, C (GHz): 2.28656, 1.96379, 1.33704
Dipole moment mu (Debye): 2.0102
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1028.8242
Zero-point vibrational energy (Hartree): 0.168776
Internal energy at 0 K (Hartree): -403.073897
Internal energy at 298.15 K (Hartree): -403.064917
Enthalpy at 298.15 K (Hartree): -403.063972
Free energy at 298.15 K (Hartree): -403.10717
Heat capacity at 298.15 K (cal/mol K): 34.988
Atomization energy at 0 K (kcal/mol): -1879.42083045
Atomization energy at 298.15 K (kcal/mol): -1891.561247073
Atomization enthalpy at 298.15 K (kcal/mol): -1902.822523587
Atomization free energy at 298.15 K (kcal/mol): -1744.051451425