Molecule SMILES: CC12CCCC1N=CO2
Rotational constants A, B, C (GHz): 2.22978, 1.97184, 1.49389
Dipole moment mu (Debye): 1.8158
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 990.7218
Zero-point vibrational energy (Hartree): 0.173428
Internal energy at 0 K (Hartree): -403.195753
Internal energy at 298.15 K (Hartree): -403.188075
Enthalpy at 298.15 K (Hartree): -403.18713
Free energy at 298.15 K (Hartree): -403.227686
Heat capacity at 298.15 K (cal/mol K): 30.721
Atomization energy at 0 K (kcal/mol): -1955.8865671541
Atomization energy at 298.15 K (kcal/mol): -1968.8440004951
Atomization enthalpy at 298.15 K (kcal/mol): -1980.105277009
Atomization free energy at 298.15 K (kcal/mol): -1819.6763260691