Molecule SMILES: CC12CN=C3OC1C23O
Rotational constants A, B, C (GHz): 2.32331, 1.94511, 1.54792
Dipole moment mu (Debye): 3.2395
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.1575
Electronic spatial extent r2 (Bohr^2): 924.0252
Zero-point vibrational energy (Hartree): 0.121339
Internal energy at 0 K (Hartree): -437.739412
Internal energy at 298.15 K (Hartree): -437.731427
Enthalpy at 298.15 K (Hartree): -437.730482
Free energy at 298.15 K (Hartree): -437.771242
Heat capacity at 298.15 K (cal/mol K): 31.088
Atomization energy at 0 K (kcal/mol): -1533.5378696501
Atomization energy at 298.15 K (kcal/mol): -1542.747819243
Atomization enthalpy at 298.15 K (kcal/mol): -1551.637111737
Atomization free energy at 298.15 K (kcal/mol): -1423.74889501