Molecule SMILES: CC1COC(=N)C=CN1
Rotational constants A, B, C (GHz): 2.66141, 1.47592, 1.13775
Dipole moment mu (Debye): 5.3015
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1124.9003
Zero-point vibrational energy (Hartree): 0.161463
Internal energy at 0 K (Hartree): -419.225318
Internal energy at 298.15 K (Hartree): -419.21682
Enthalpy at 298.15 K (Hartree): -419.215876
Free energy at 298.15 K (Hartree): -419.258489
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -1825.8346993951
Atomization energy at 298.15 K (kcal/mol): -1837.388395103
Atomization enthalpy at 298.15 K (kcal/mol): -1848.057303121
Atomization free energy at 298.15 K (kcal/mol): -1696.778688419