Molecule SMILES: CC1COC=NC1CO
Rotational constants A, B, C (GHz): 2.71074, 1.30184, 1.03052
Dipole moment mu (Debye): 2.9739
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1205.0496
Zero-point vibrational energy (Hartree): 0.172445
Internal energy at 0 K (Hartree): -440.297757
Internal energy at 298.15 K (Hartree): -440.28901
Enthalpy at 298.15 K (Hartree): -440.288066
Free energy at 298.15 K (Hartree): -440.331121
Heat capacity at 298.15 K (cal/mol K): 33.057
Atomization energy at 0 K (kcal/mol): -1883.219142427
Atomization energy at 298.15 K (kcal/mol): -1895.505141138
Atomization enthalpy at 298.15 K (kcal/mol): -1906.767045161
Atomization free energy at 298.15 K (kcal/mol): -1747.650843049