Molecule SMILES: CC1CC(=O)C(=N)O1
Rotational constants A, B, C (GHz): 3.55794, 1.81397, 1.25726
Dipole moment mu (Debye): 4.7894
Isotropic polarizability alpha (Bohr^3): 64.15
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 935.8436
Zero-point vibrational energy (Hartree): 0.118697
Internal energy at 0 K (Hartree): -399.836216
Internal energy at 298.15 K (Hartree): -399.828816
Enthalpy at 298.15 K (Hartree): -399.827872
Free energy at 298.15 K (Hartree): -399.868219
Heat capacity at 298.15 K (cal/mol K): 27.21
Atomization energy at 0 K (kcal/mol): -1498.1313018341
Atomization energy at 298.15 K (kcal/mol): -1506.819163939
Atomization enthalpy at 298.15 K (kcal/mol): -1515.116715446
Atomization free energy at 298.15 K (kcal/mol): -1397.578004656