Molecule SMILES: CC1COC(=O)C=CN1
Rotational constants A, B, C (GHz): 3.27707, 1.26277, 0.95404
Dipole moment mu (Debye): 6.88
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1215.6364
Zero-point vibrational energy (Hartree): 0.149025
Internal energy at 0 K (Hartree): -439.129073
Internal energy at 298.15 K (Hartree): -439.120614
Enthalpy at 298.15 K (Hartree): -439.11967
Free energy at 298.15 K (Hartree): -439.162263
Heat capacity at 298.15 K (cal/mol K): 31.811
Atomization energy at 0 K (kcal/mol): -1777.7110341851
Atomization energy at 298.15 K (kcal/mol): -1788.40065
Atomization enthalpy at 298.15 K (kcal/mol): -1798.476562013
Atomization free energy at 298.15 K (kcal/mol): -1655.404510013