Molecule SMILES: OC12CN=C3OC1C23
Rotational constants A, B, C (GHz): 3.93369, 2.52388, 1.81323
Dipole moment mu (Debye): 3.0297
Isotropic polarizability alpha (Bohr^3): 58.43
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 694.2352
Zero-point vibrational energy (Hartree): 0.093778
Internal energy at 0 K (Hartree): -398.448017
Internal energy at 298.15 K (Hartree): -398.441833
Enthalpy at 298.15 K (Hartree): -398.440889
Free energy at 298.15 K (Hartree): -398.477799
Heat capacity at 298.15 K (cal/mol K): 24.793
Atomization energy at 0 K (kcal/mol): -1254.875555457
Atomization energy at 298.15 K (kcal/mol): -1262.549363018
Atomization enthalpy at 298.15 K (kcal/mol): -1269.660922515
Atomization free energy at 298.15 K (kcal/mol): -1166.299522562