Molecule SMILES: O=CNC1=CCC2CC12
Rotational constants A, B, C (GHz): 3.44741, 1.2452, 0.98467
Dipole moment mu (Debye): 2.9703
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1195.7658
Zero-point vibrational energy (Hartree): 0.149497
Internal energy at 0 K (Hartree): -401.97599
Internal energy at 298.15 K (Hartree): -401.968158
Enthalpy at 298.15 K (Hartree): -401.967214
Free energy at 298.15 K (Hartree): -402.008843
Heat capacity at 298.15 K (cal/mol K): 30.129
Atomization energy at 0 K (kcal/mol): -1818.325926701
Atomization energy at 298.15 K (kcal/mol): -1829.409618168
Atomization enthalpy at 298.15 K (kcal/mol): -1839.485530181
Atomization free energy at 298.15 K (kcal/mol): -1696.063955668