Molecule SMILES: CC1(CN1)C1CN1C=O
Rotational constants A, B, C (GHz): 3.08158, 1.11606, 1.04527
Dipole moment mu (Debye): 3.0317
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1224.4702
Zero-point vibrational energy (Hartree): 0.158672
Internal energy at 0 K (Hartree): -419.171441
Internal energy at 298.15 K (Hartree): -419.162475
Enthalpy at 298.15 K (Hartree): -419.161531
Free energy at 298.15 K (Hartree): -419.20547
Heat capacity at 298.15 K (cal/mol K): 33.174
Atomization energy at 0 K (kcal/mol): -1792.0263970021
Atomization energy at 298.15 K (kcal/mol): -1803.286418498
Atomization enthalpy at 298.15 K (kcal/mol): -1813.955326516
Atomization free energy at 298.15 K (kcal/mol): -1663.508788748