Molecule SMILES: O=C1CC2C3CC(N1)C23
Rotational constants A, B, C (GHz): 3.39138, 1.56291, 1.30742
Dipole moment mu (Debye): 3.9003
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 989.9234
Zero-point vibrational energy (Hartree): 0.151133
Internal energy at 0 K (Hartree): -401.966472
Internal energy at 298.15 K (Hartree): -401.959567
Enthalpy at 298.15 K (Hartree): -401.958623
Free energy at 298.15 K (Hartree): -401.99787
Heat capacity at 298.15 K (cal/mol K): 28.243
Atomization energy at 0 K (kcal/mol): -1812.3532960391
Atomization energy at 298.15 K (kcal/mol): -1824.018688349
Atomization enthalpy at 298.15 K (kcal/mol): -1834.094600362
Atomization free energy at 298.15 K (kcal/mol): -1689.178299411