Molecule SMILES: CC1(CN=COCO1)C
Rotational constants A, B, C (GHz): 2.65272, 1.49365, 1.23863
Dipole moment mu (Debye): 1.588
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1096.7496
Zero-point vibrational energy (Hartree): 0.170857
Internal energy at 0 K (Hartree): -440.291981
Internal energy at 298.15 K (Hartree): -440.283137
Enthalpy at 298.15 K (Hartree): -440.282193
Free energy at 298.15 K (Hartree): -440.325118
Heat capacity at 298.15 K (cal/mol K): 33.852
Atomization energy at 0 K (kcal/mol): -1879.5946504431
Atomization energy at 298.15 K (kcal/mol): -1891.8197807811
Atomization enthalpy at 298.15 K (kcal/mol): -1903.0816848041
Atomization free energy at 298.15 K (kcal/mol): -1743.883906522