Molecule SMILES: CC1CC(=O)NC(=N)O1
Rotational constants A, B, C (GHz): 2.00447, 1.77448, 0.97224
Dipole moment mu (Debye): 1.7348
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1176.2833
Zero-point vibrational energy (Hartree): 0.137142
Internal energy at 0 K (Hartree): -455.209128
Internal energy at 298.15 K (Hartree): -455.200923
Enthalpy at 298.15 K (Hartree): -455.199979
Free energy at 298.15 K (Hartree): -455.2421
Heat capacity at 298.15 K (cal/mol K): 30.934
Atomization energy at 0 K (kcal/mol): -1679.3420958361
Atomization energy at 298.15 K (kcal/mol): -1689.301918684
Atomization enthalpy at 298.15 K (kcal/mol): -1698.784834692
Atomization free energy at 298.15 K (kcal/mol): -1563.2761486691