Molecule SMILES: CC1N2CC1(O)C=CC2
Rotational constants A, B, C (GHz): 2.45763, 1.83559, 1.34796
Dipole moment mu (Debye): 1.8595
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1022.8854
Zero-point vibrational energy (Hartree): 0.17151
Internal energy at 0 K (Hartree): -403.120287
Internal energy at 298.15 K (Hartree): -403.112164
Enthalpy at 298.15 K (Hartree): -403.11122
Free energy at 298.15 K (Hartree): -403.152122
Heat capacity at 298.15 K (cal/mol K): 33.068
Atomization energy at 0 K (kcal/mol): -1908.53097296
Atomization energy at 298.15 K (kcal/mol): -1921.2091647961
Atomization enthalpy at 298.15 K (kcal/mol): -1932.471068819
Atomization free energy at 298.15 K (kcal/mol): -1772.259235993