Molecule SMILES: CC(=O)CC1CN=CO1
Rotational constants A, B, C (GHz): 3.74595, 0.99662, 0.8936
Dipole moment mu (Debye): 1.6924
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1320.0543
Zero-point vibrational energy (Hartree): 0.147062
Internal energy at 0 K (Hartree): -439.121616
Internal energy at 298.15 K (Hartree): -439.112677
Enthalpy at 298.15 K (Hartree): -439.111732
Free energy at 298.15 K (Hartree): -439.157045
Heat capacity at 298.15 K (cal/mol K): 31.41
Atomization energy at 0 K (kcal/mol): -1773.0316995721
Atomization energy at 298.15 K (kcal/mol): -1783.4201110671
Atomization enthalpy at 298.15 K (kcal/mol): -1793.495395571
Atomization free energy at 298.15 K (kcal/mol): -1652.130168051