Molecule SMILES: CC1CC(C=O)=CN1
Rotational constants A, B, C (GHz): 4.40591, 1.36103, 1.15356
Dipole moment mu (Debye): 5.4216
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1047.2963
Zero-point vibrational energy (Hartree): 0.143023
Internal energy at 0 K (Hartree): -363.896283
Internal energy at 298.15 K (Hartree): -363.888513
Enthalpy at 298.15 K (Hartree): -363.887569
Free energy at 298.15 K (Hartree): -363.928521
Heat capacity at 298.15 K (cal/mol K): 28.791
Atomization energy at 0 K (kcal/mol): -1672.157117786
Atomization energy at 298.15 K (kcal/mol): -1682.3905345581
Atomization enthalpy at 298.15 K (kcal/mol): -1691.874078075
Atomization free energy at 298.15 K (kcal/mol): -1558.636347123