Molecule SMILES: CC12CC1CCN=CO2
Rotational constants A, B, C (GHz): 2.5063, 1.68258, 1.27671
Dipole moment mu (Debye): 2.1257
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1066.1253
Zero-point vibrational energy (Hartree): 0.171886
Internal energy at 0 K (Hartree): -403.146208
Internal energy at 298.15 K (Hartree): -403.137993
Enthalpy at 298.15 K (Hartree): -403.137049
Free energy at 298.15 K (Hartree): -403.178609
Heat capacity at 298.15 K (cal/mol K): 32.339
Atomization energy at 0 K (kcal/mol): -1924.7966337491
Atomization energy at 298.15 K (kcal/mol): -1937.4170947571
Atomization enthalpy at 298.15 K (kcal/mol): -1948.67899878
Atomization free energy at 298.15 K (kcal/mol): -1788.8800668761