Molecule SMILES: CC(C)C1CN=CO1
Rotational constants A, B, C (GHz): 3.96185, 1.53564, 1.18807
Dipole moment mu (Debye): 1.86
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1039.0115
Zero-point vibrational energy (Hartree): 0.16593
Internal energy at 0 K (Hartree): -365.088405
Internal energy at 298.15 K (Hartree): -365.080141
Enthalpy at 298.15 K (Hartree): -365.079197
Free energy at 298.15 K (Hartree): -365.121381
Heat capacity at 298.15 K (cal/mol K): 30.297
Atomization energy at 0 K (kcal/mol): -1792.3727819701
Atomization energy at 298.15 K (kcal/mol): -1804.0733147841
Atomization enthalpy at 298.15 K (kcal/mol): -1814.742850311
Atomization free energy at 298.15 K (kcal/mol): -1665.9441511771