Molecule SMILES: OCC1C2N1CC2=NO
Rotational constants A, B, C (GHz): 3.14516, 1.06982, 0.97358
Dipole moment mu (Debye): 1.3492
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1245.2302
Zero-point vibrational energy (Hartree): 0.135081
Internal energy at 0 K (Hartree): -455.035851
Internal energy at 298.15 K (Hartree): -455.027174
Enthalpy at 298.15 K (Hartree): -455.02623
Free energy at 298.15 K (Hartree): -455.069645
Heat capacity at 298.15 K (cal/mol K): 32.13
Atomization energy at 0 K (kcal/mol): -1570.609218843
Atomization energy at 298.15 K (kcal/mol): -1580.2728574431
Atomization enthalpy at 298.15 K (kcal/mol): -1589.7557734511
Atomization free energy at 298.15 K (kcal/mol): -1455.059084074