Molecule SMILES: C1CC(O1)C1CN=CO1
Rotational constants A, B, C (GHz): 3.57875, 1.26248, 1.21643
Dipole moment mu (Debye): 2.9463
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1089.2848
Zero-point vibrational energy (Hartree): 0.149523
Internal energy at 0 K (Hartree): -439.077218
Internal energy at 298.15 K (Hartree): -439.069401
Enthalpy at 298.15 K (Hartree): -439.068457
Free energy at 298.15 K (Hartree): -439.110681
Heat capacity at 298.15 K (cal/mol K): 28.377
Atomization energy at 0 K (kcal/mol): -1745.1715549901
Atomization energy at 298.15 K (kcal/mol): -1756.2640315831
Atomization enthalpy at 298.15 K (kcal/mol): -1766.339943596
Atomization free energy at 298.15 K (kcal/mol): -1623.036340775