Molecule SMILES: CC12CC3(C1)N=COC23
Rotational constants A, B, C (GHz): 3.63776, 1.55894, 1.34188
Dipole moment mu (Debye): 1.9113
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 988.1826
Zero-point vibrational energy (Hartree): 0.149137
Internal energy at 0 K (Hartree): -401.880507
Internal energy at 298.15 K (Hartree): -401.873522
Enthalpy at 298.15 K (Hartree): -401.872578
Free energy at 298.15 K (Hartree): -401.911439
Heat capacity at 298.15 K (cal/mol K): 28.762
Atomization energy at 0 K (kcal/mol): -1758.4094848541
Atomization energy at 298.15 K (kcal/mol): -1770.024676444
Atomization enthalpy at 298.15 K (kcal/mol): -1780.100588457
Atomization free energy at 298.15 K (kcal/mol): -1634.942069032