Molecule SMILES: CCC12CC1N=CO2
Rotational constants A, B, C (GHz): 4.44969, 1.69962, 1.44971
Dipole moment mu (Debye): 1.8284
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 903.2128
Zero-point vibrational energy (Hartree): 0.142995
Internal energy at 0 K (Hartree): -363.866052
Internal energy at 298.15 K (Hartree): -363.858839
Enthalpy at 298.15 K (Hartree): -363.857895
Free energy at 298.15 K (Hartree): -363.897508
Heat capacity at 298.15 K (cal/mol K): 27.508
Atomization energy at 0 K (kcal/mol): -1653.1868932071
Atomization energy at 298.15 K (kcal/mol): -1663.769832492
Atomization enthalpy at 298.15 K (kcal/mol): -1673.253376009
Atomization free energy at 298.15 K (kcal/mol): -1539.1754105061