Molecule SMILES: CC1NC(C=O)C1=NO
Rotational constants A, B, C (GHz): 2.164, 1.38035, 0.93599
Dipole moment mu (Debye): 2.9809
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1248.3252
Zero-point vibrational energy (Hartree): 0.133408
Internal energy at 0 K (Hartree): -455.081614
Internal energy at 298.15 K (Hartree): -455.072215
Enthalpy at 298.15 K (Hartree): -455.07127
Free energy at 298.15 K (Hartree): -455.116461
Heat capacity at 298.15 K (cal/mol K): 33.428
Atomization energy at 0 K (kcal/mol): -1599.3259132101
Atomization energy at 298.15 K (kcal/mol): -1608.536490312
Atomization enthalpy at 298.15 K (kcal/mol): -1618.0187788111
Atomization free energy at 298.15 K (kcal/mol): -1484.436545418