Molecule SMILES: CC1C2OCC2C2CN12
Rotational constants A, B, C (GHz): 2.48679, 1.95456, 1.43652
Dipole moment mu (Debye): 1.4941
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 980.9117
Zero-point vibrational energy (Hartree): 0.173315
Internal energy at 0 K (Hartree): -403.110339
Internal energy at 298.15 K (Hartree): -403.102912
Enthalpy at 298.15 K (Hartree): -403.101968
Free energy at 298.15 K (Hartree): -403.141883
Heat capacity at 298.15 K (cal/mol K): 30.045
Atomization energy at 0 K (kcal/mol): -1902.2885134281
Atomization energy at 298.15 K (kcal/mol): -1915.403451528
Atomization enthalpy at 298.15 K (kcal/mol): -1926.665355551
Atomization free energy at 298.15 K (kcal/mol): -1765.834171342