Molecule SMILES: OCC12CC1OC=N2
Rotational constants A, B, C (GHz): 4.5374, 1.69936, 1.44469
Dipole moment mu (Debye): 1.7862
Isotropic polarizability alpha (Bohr^3): 60.3
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 856.8408
Zero-point vibrational energy (Hartree): 0.119918
Internal energy at 0 K (Hartree): -399.786076
Internal energy at 298.15 K (Hartree): -399.77922
Enthalpy at 298.15 K (Hartree): -399.778276
Free energy at 298.15 K (Hartree): -399.817338
Heat capacity at 298.15 K (cal/mol K): 25.913
Atomization energy at 0 K (kcal/mol): -1466.668000574
Atomization energy at 298.15 K (kcal/mol): -1475.697227575
Atomization enthalpy at 298.15 K (kcal/mol): -1483.994779082
Atomization free energy at 298.15 K (kcal/mol): -1365.649719227