Molecule SMILES: O=C1CC2(C1)C1CCN21
Rotational constants A, B, C (GHz): 4.59673, 1.07957, 1.0194
Dipole moment mu (Debye): 2.9293
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1193.1505
Zero-point vibrational energy (Hartree): 0.147109
Internal energy at 0 K (Hartree): -401.905989
Internal energy at 298.15 K (Hartree): -401.898299
Enthalpy at 298.15 K (Hartree): -401.897355
Free energy at 298.15 K (Hartree): -401.938523
Heat capacity at 298.15 K (cal/mol K): 30.08
Atomization energy at 0 K (kcal/mol): -1774.399669192
Atomization energy at 298.15 K (kcal/mol): -1785.5724669371
Atomization enthalpy at 298.15 K (kcal/mol): -1795.64837895
Atomization free energy at 298.15 K (kcal/mol): -1651.937522788