Molecule SMILES: OC1=CN2C3CC3C2=C1
Rotational constants A, B, C (GHz): 4.9135, 1.26164, 1.14011
Dipole moment mu (Debye): 1.8887
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.1879
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1059.7981
Zero-point vibrational energy (Hartree): 0.125947
Internal energy at 0 K (Hartree): -400.708914
Internal energy at 298.15 K (Hartree): -400.70195
Enthalpy at 298.15 K (Hartree): -400.701006
Free energy at 298.15 K (Hartree): -400.740025
Heat capacity at 298.15 K (cal/mol K): 28.12
Atomization energy at 0 K (kcal/mol): -1651.075952931
Atomization energy at 298.15 K (kcal/mol): -1660.927216722
Atomization enthalpy at 298.15 K (kcal/mol): -1669.817136725
Atomization free energy at 298.15 K (kcal/mol): -1541.091822992