Molecule SMILES: CCC(C)(C)OC=NC
Rotational constants A, B, C (GHz): 2.6705, 0.86541, 0.77806
Dipole moment mu (Debye): 2.9853
Isotropic polarizability alpha (Bohr^3): 90.84
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1659.0179
Zero-point vibrational energy (Hartree): 0.213389
Internal energy at 0 K (Hartree): -405.559528
Internal energy at 298.15 K (Hartree): -405.547976
Enthalpy at 298.15 K (Hartree): -405.547031
Free energy at 298.15 K (Hartree): -405.596257
Heat capacity at 298.15 K (cal/mol K): 41.741
Atomization energy at 0 K (kcal/mol): -2183.4734138011
Atomization energy at 298.15 K (kcal/mol): -2197.5540882521
Atomization enthalpy at 298.15 K (kcal/mol): -2211.187348786
Atomization free energy at 298.15 K (kcal/mol): -2023.530782336