Molecule SMILES: C1CC(C1)C(=N)NC=O
Rotational constants A, B, C (GHz): 2.44894, 1.33043, 0.93936
Dipole moment mu (Debye): 0.8251
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1260.0301
Zero-point vibrational energy (Hartree): 0.160739
Internal energy at 0 K (Hartree): -419.232224
Internal energy at 298.15 K (Hartree): -419.223496
Enthalpy at 298.15 K (Hartree): -419.222552
Free energy at 298.15 K (Hartree): -419.266241
Heat capacity at 298.15 K (cal/mol K): 32.147
Atomization energy at 0 K (kcal/mol): -1830.168276549
Atomization energy at 298.15 K (kcal/mol): -1841.577645187
Atomization enthalpy at 298.15 K (kcal/mol): -1852.246553205
Atomization free energy at 298.15 K (kcal/mol): -1701.643138187