Molecule SMILES: OCC1C2NC2C1=NO
Rotational constants A, B, C (GHz): 2.32549, 1.56617, 1.03352
Dipole moment mu (Debye): 3.0252
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1132.9507
Zero-point vibrational energy (Hartree): 0.135662
Internal energy at 0 K (Hartree): -455.041015
Internal energy at 298.15 K (Hartree): -455.032635
Enthalpy at 298.15 K (Hartree): -455.031691
Free energy at 298.15 K (Hartree): -455.073949
Heat capacity at 298.15 K (cal/mol K): 31.933
Atomization energy at 0 K (kcal/mol): -1573.8496753191
Atomization energy at 298.15 K (kcal/mol): -1583.699684092
Atomization enthalpy at 298.15 K (kcal/mol): -1593.1826001
Atomization free energy at 298.15 K (kcal/mol): -1457.75988281