Molecule SMILES: CCC1(C)CN=CO1
Rotational constants A, B, C (GHz): 3.50559, 1.62259, 1.51428
Dipole moment mu (Debye): 1.9542
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 950.7639
Zero-point vibrational energy (Hartree): 0.165588
Internal energy at 0 K (Hartree): -365.092129
Internal energy at 298.15 K (Hartree): -365.083856
Enthalpy at 298.15 K (Hartree): -365.082911
Free energy at 298.15 K (Hartree): -365.124933
Heat capacity at 298.15 K (cal/mol K): 30.745
Atomization energy at 0 K (kcal/mol): -1794.7096254861
Atomization energy at 298.15 K (kcal/mol): -1806.4045107191
Atomization enthalpy at 298.15 K (kcal/mol): -1817.073418737
Atomization free energy at 298.15 K (kcal/mol): -1668.1730631451