Molecule SMILES: CC1C=CC2(O)CN1C2
Rotational constants A, B, C (GHz): 3.3807, 1.41444, 1.23859
Dipole moment mu (Debye): 1.9639
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1079.0597
Zero-point vibrational energy (Hartree): 0.171597
Internal energy at 0 K (Hartree): -403.118927
Internal energy at 298.15 K (Hartree): -403.110891
Enthalpy at 298.15 K (Hartree): -403.109947
Free energy at 298.15 K (Hartree): -403.150729
Heat capacity at 298.15 K (cal/mol K): 32.917
Atomization energy at 0 K (kcal/mol): -1907.6775607201
Atomization energy at 298.15 K (kcal/mol): -1920.410345839
Atomization enthalpy at 298.15 K (kcal/mol): -1931.672249862
Atomization free energy at 298.15 K (kcal/mol): -1771.3851159561