Molecule SMILES: N=C1COC2CCC2O1
Rotational constants A, B, C (GHz): 3.4557, 1.44057, 1.1384
Dipole moment mu (Debye): 3.1248
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1078.4301
Zero-point vibrational energy (Hartree): 0.149663
Internal energy at 0 K (Hartree): -439.080753
Internal energy at 298.15 K (Hartree): -439.073314
Enthalpy at 298.15 K (Hartree): -439.07237
Free energy at 298.15 K (Hartree): -439.112997
Heat capacity at 298.15 K (cal/mol K): 28.982
Atomization energy at 0 K (kcal/mol): -1747.3897993051
Atomization energy at 298.15 K (kcal/mol): -1758.7194743
Atomization enthalpy at 298.15 K (kcal/mol): -1768.795386313
Atomization free energy at 298.15 K (kcal/mol): -1624.489651619