Molecule SMILES: CN=C1CC2OC2CO1
Rotational constants A, B, C (GHz): 4.10098, 1.15809, 0.96833
Dipole moment mu (Debye): 1.8204
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1217.5719
Zero-point vibrational energy (Hartree): 0.147838
Internal energy at 0 K (Hartree): -439.073029
Internal energy at 298.15 K (Hartree): -439.064703
Enthalpy at 298.15 K (Hartree): -439.063759
Free energy at 298.15 K (Hartree): -439.106868
Heat capacity at 298.15 K (cal/mol K): 30.571
Atomization energy at 0 K (kcal/mol): -1742.5429197891
Atomization energy at 298.15 K (kcal/mol): -1753.315994301
Atomization enthalpy at 298.15 K (kcal/mol): -1763.391906314
Atomization free energy at 298.15 K (kcal/mol): -1620.643648958