Molecule SMILES: CC1(O)CC2OC=NC12
Rotational constants A, B, C (GHz): 3.16881, 1.47222, 1.28339
Dipole moment mu (Debye): 2.1124
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1024.5514
Zero-point vibrational energy (Hartree): 0.147835
Internal energy at 0 K (Hartree): -439.089485
Internal energy at 298.15 K (Hartree): -439.081527
Enthalpy at 298.15 K (Hartree): -439.080583
Free energy at 298.15 K (Hartree): -439.121851
Heat capacity at 298.15 K (cal/mol K): 31.065
Atomization energy at 0 K (kcal/mol): -1752.8692078931
Atomization energy at 298.15 K (kcal/mol): -1763.8732057171
Atomization enthalpy at 298.15 K (kcal/mol): -1773.94911773
Atomization free energy at 298.15 K (kcal/mol): -1630.0456163051