Molecule SMILES: CC1CC2(C)N=COC12
Rotational constants A, B, C (GHz): 2.46755, 1.74617, 1.30433
Dipole moment mu (Debye): 1.5613
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1058.0741
Zero-point vibrational energy (Hartree): 0.171488
Internal energy at 0 K (Hartree): -403.165803
Internal energy at 298.15 K (Hartree): -403.157415
Enthalpy at 298.15 K (Hartree): -403.156471
Free energy at 298.15 K (Hartree): -403.198869
Heat capacity at 298.15 K (cal/mol K): 32.356
Atomization energy at 0 K (kcal/mol): -1937.092672604
Atomization energy at 298.15 K (kcal/mol): -1949.6045745551
Atomization enthalpy at 298.15 K (kcal/mol): -1960.866478578
Atomization free energy at 298.15 K (kcal/mol): -1801.5933992161