Molecule SMILES: CC1CN2C3C2C1C3O
Rotational constants A, B, C (GHz): 2.53519, 1.72916, 1.25533
Dipole moment mu (Debye): 2.5171
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1054.9427
Zero-point vibrational energy (Hartree): 0.172323
Internal energy at 0 K (Hartree): -403.107303
Internal energy at 298.15 K (Hartree): -403.099461
Enthalpy at 298.15 K (Hartree): -403.098517
Free energy at 298.15 K (Hartree): -403.139216
Heat capacity at 298.15 K (cal/mol K): 31.539
Atomization energy at 0 K (kcal/mol): -1900.383396104
Atomization energy at 298.15 K (kcal/mol): -1913.2379179691
Atomization enthalpy at 298.15 K (kcal/mol): -1924.499821992
Atomization free energy at 298.15 K (kcal/mol): -1764.160604839