Molecule SMILES: CC12C3CCC=C1CN23
Rotational constants A, B, C (GHz): 2.52952, 1.74873, 1.59024
Dipole moment mu (Debye): 1.4171
Isotropic polarizability alpha (Bohr^3): 85.1
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 986.069
Zero-point vibrational energy (Hartree): 0.172319
Internal energy at 0 K (Hartree): -365.936786
Internal energy at 298.15 K (Hartree): -365.92915
Enthalpy at 298.15 K (Hartree): -365.928206
Free energy at 298.15 K (Hartree): -365.968261
Heat capacity at 298.15 K (cal/mol K): 31.256
Atomization energy at 0 K (kcal/mol): -1930.058296714
Atomization energy at 298.15 K (kcal/mol): -1943.0427129421
Atomization enthalpy at 298.15 K (kcal/mol): -1954.304616965
Atomization free energy at 298.15 K (kcal/mol): -1793.8166801791