Molecule SMILES: O=CC1C2CC1N1CC21
Rotational constants A, B, C (GHz): 4.05475, 1.3132, 1.26155
Dipole moment mu (Debye): 2.7824
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1033.9974
Zero-point vibrational energy (Hartree): 0.149318
Internal energy at 0 K (Hartree): -401.890809
Internal energy at 298.15 K (Hartree): -401.88381
Enthalpy at 298.15 K (Hartree): -401.882866
Free energy at 298.15 K (Hartree): -401.922367
Heat capacity at 298.15 K (cal/mol K): 28.086
Atomization energy at 0 K (kcal/mol): -1764.8740825721
Atomization energy at 298.15 K (kcal/mol): -1776.4804890361
Atomization enthalpy at 298.15 K (kcal/mol): -1786.556401049
Atomization free energy at 298.15 K (kcal/mol): -1641.7994873841