Molecule SMILES: OC1C2CCC(=N)OC12
Rotational constants A, B, C (GHz): 2.80579, 1.49619, 1.2566
Dipole moment mu (Debye): 2.6031
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1047.2451
Zero-point vibrational energy (Hartree): 0.149392
Internal energy at 0 K (Hartree): -439.081217
Internal energy at 298.15 K (Hartree): -439.073464
Enthalpy at 298.15 K (Hartree): -439.07252
Free energy at 298.15 K (Hartree): -439.113562
Heat capacity at 298.15 K (cal/mol K): 30.46
Atomization energy at 0 K (kcal/mol): -1747.6809634811
Atomization energy at 298.15 K (kcal/mol): -1758.8136006501
Atomization enthalpy at 298.15 K (kcal/mol): -1768.889512663
Atomization free energy at 298.15 K (kcal/mol): -1624.8441942041