Molecule SMILES: CC12CC1(CO)N=CO2
Rotational constants A, B, C (GHz): 2.69621, 1.48549, 1.14691
Dipole moment mu (Debye): 2.1128
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1098.5573
Zero-point vibrational energy (Hartree): 0.147433
Internal energy at 0 K (Hartree): -439.083241
Internal energy at 298.15 K (Hartree): -439.074776
Enthalpy at 298.15 K (Hartree): -439.073831
Free energy at 298.15 K (Hartree): -439.116343
Heat capacity at 298.15 K (cal/mol K): 32.028
Atomization energy at 0 K (kcal/mol): -1748.9510416971
Atomization energy at 298.15 K (kcal/mol): -1759.636892458
Atomization enthalpy at 298.15 K (kcal/mol): -1769.712176962
Atomization free energy at 298.15 K (kcal/mol): -1626.589296733