Molecule SMILES: CN=C1OC2CCOC12
Rotational constants A, B, C (GHz): 3.50325, 1.25268, 1.12188
Dipole moment mu (Debye): 2.5508
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1149.4497
Zero-point vibrational energy (Hartree): 0.148678
Internal energy at 0 K (Hartree): -439.083623
Internal energy at 298.15 K (Hartree): -439.075532
Enthalpy at 298.15 K (Hartree): -439.074588
Free energy at 298.15 K (Hartree): -439.116967
Heat capacity at 298.15 K (cal/mol K): 29.685
Atomization energy at 0 K (kcal/mol): -1749.190750135
Atomization energy at 298.15 K (kcal/mol): -1760.111289262
Atomization enthalpy at 298.15 K (kcal/mol): -1770.187201275
Atomization free energy at 298.15 K (kcal/mol): -1626.980862349