Molecule SMILES: CC1NC(=O)CC1=NO
Rotational constants A, B, C (GHz): 2.38121, 1.3602, 0.91057
Dipole moment mu (Debye): 3.4263
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1239.5063
Zero-point vibrational energy (Hartree): 0.135468
Internal energy at 0 K (Hartree): -455.156701
Internal energy at 298.15 K (Hartree): -455.147869
Enthalpy at 298.15 K (Hartree): -455.146924
Free energy at 298.15 K (Hartree): -455.190796
Heat capacity at 298.15 K (cal/mol K): 32.615
Atomization energy at 0 K (kcal/mol): -1646.4436814931
Atomization energy at 298.15 K (kcal/mol): -1656.010056198
Atomization enthalpy at 298.15 K (kcal/mol): -1665.492344697
Atomization free energy at 298.15 K (kcal/mol): -1531.082426933