Molecule SMILES: CCC12CC1N=C(C)O2
Rotational constants A, B, C (GHz): 3.06761, 1.27741, 1.02466
Dipole moment mu (Debye): 1.4534
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1242.9995
Zero-point vibrational energy (Hartree): 0.170425
Internal energy at 0 K (Hartree): -403.167974
Internal energy at 298.15 K (Hartree): -403.159075
Enthalpy at 298.15 K (Hartree): -403.158131
Free energy at 298.15 K (Hartree): -403.201553
Heat capacity at 298.15 K (cal/mol K): 33.596
Atomization energy at 0 K (kcal/mol): -1938.4549946431
Atomization energy at 298.15 K (kcal/mol): -1950.646239495
Atomization enthalpy at 298.15 K (kcal/mol): -1961.908143518
Atomization free energy at 298.15 K (kcal/mol): -1803.2776333721