Molecule SMILES: OC1CC2C1N2C1CC1
Rotational constants A, B, C (GHz): 3.97582, 1.01387, 0.95674
Dipole moment mu (Debye): 2.0249
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1306.4544
Zero-point vibrational energy (Hartree): 0.170662
Internal energy at 0 K (Hartree): -403.072922
Internal energy at 298.15 K (Hartree): -403.064511
Enthalpy at 298.15 K (Hartree): -403.063567
Free energy at 298.15 K (Hartree): -403.106285
Heat capacity at 298.15 K (cal/mol K): 32.728
Atomization energy at 0 K (kcal/mol): -1878.8090091751
Atomization energy at 298.15 K (kcal/mol): -1891.3064784191
Atomization enthalpy at 298.15 K (kcal/mol): -1902.568382442
Atomization free energy at 298.15 K (kcal/mol): -1743.49610596