Molecule SMILES: CC(CO)C1COC=N1
Rotational constants A, B, C (GHz): 3.43308, 0.97473, 0.80929
Dipole moment mu (Debye): 1.6994
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1411.1964
Zero-point vibrational energy (Hartree): 0.171204
Internal energy at 0 K (Hartree): -440.295277
Internal energy at 298.15 K (Hartree): -440.285922
Enthalpy at 298.15 K (Hartree): -440.284977
Free energy at 298.15 K (Hartree): -440.33007
Heat capacity at 298.15 K (cal/mol K): 33.87
Atomization energy at 0 K (kcal/mol): -1881.6629201071
Atomization energy at 298.15 K (kcal/mol): -1893.5673933461
Atomization enthalpy at 298.15 K (kcal/mol): -1904.8286698601
Atomization free energy at 298.15 K (kcal/mol): -1746.99133109