Molecule SMILES: C1CC(=O)NCC1=NO
Rotational constants A, B, C (GHz): 4.07779, 1.03105, 0.86016
Dipole moment mu (Debye): 3.2133
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1285.0655
Zero-point vibrational energy (Hartree): 0.137205
Internal energy at 0 K (Hartree): -455.151994
Internal energy at 298.15 K (Hartree): -455.143694
Enthalpy at 298.15 K (Hartree): -455.142749
Free energy at 298.15 K (Hartree): -455.185289
Heat capacity at 298.15 K (cal/mol K): 31.175
Atomization energy at 0 K (kcal/mol): -1643.48999663
Atomization energy at 298.15 K (kcal/mol): -1653.390206123
Atomization enthalpy at 298.15 K (kcal/mol): -1662.872494622
Atomization free energy at 298.15 K (kcal/mol): -1527.6267348701