Molecule SMILES: CC(C)C1(C)CN=CO1
Rotational constants A, B, C (GHz): 2.47975, 1.44889, 1.23051
Dipole moment mu (Debye): 1.9357
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1153.2235
Zero-point vibrational energy (Hartree): 0.193774
Internal energy at 0 K (Hartree): -404.378695
Internal energy at 298.15 K (Hartree): -404.3692
Enthalpy at 298.15 K (Hartree): -404.368256
Free energy at 298.15 K (Hartree): -404.412722
Heat capacity at 298.15 K (cal/mol K): 36.145
Atomization energy at 0 K (kcal/mol): -2070.3416987181
Atomization energy at 298.15 K (kcal/mol): -2083.9360536941
Atomization enthalpy at 298.15 K (kcal/mol): -2096.383949727
Atomization free energy at 298.15 K (kcal/mol): -1922.0744997071