Molecule SMILES: CC1(CN1)C1CN=CO1
Rotational constants A, B, C (GHz): 3.48005, 1.19371, 1.15589
Dipole moment mu (Debye): 2.2956
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1143.1634
Zero-point vibrational energy (Hartree): 0.160632
Internal energy at 0 K (Hartree): -419.19654
Internal energy at 298.15 K (Hartree): -419.188184
Enthalpy at 298.15 K (Hartree): -419.18724
Free energy at 298.15 K (Hartree): -419.230026
Heat capacity at 298.15 K (cal/mol K): 31.323
Atomization energy at 0 K (kcal/mol): -1807.7762453931
Atomization energy at 298.15 K (kcal/mol): -1819.419047379
Atomization enthalpy at 298.15 K (kcal/mol): -1830.087955397
Atomization free energy at 298.15 K (kcal/mol): -1678.9178997521