Molecule SMILES: CC1(CO1)C(N)C#N
Rotational constants A, B, C (GHz): 3.07721, 1.80125, 1.34978
Dipole moment mu (Debye): 5.298
Isotropic polarizability alpha (Bohr^3): 64.34
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 929.1146
Zero-point vibrational energy (Hartree): 0.129554
Internal energy at 0 K (Hartree): -379.904457
Internal energy at 298.15 K (Hartree): -379.896029
Enthalpy at 298.15 K (Hartree): -379.895085
Free energy at 298.15 K (Hartree): -379.937237
Heat capacity at 298.15 K (cal/mol K): 30.763
Atomization energy at 0 K (kcal/mol): -1528.682205008
Atomization energy at 298.15 K (kcal/mol): -1537.613540605
Atomization enthalpy at 298.15 K (kcal/mol): -1546.504088117
Atomization free energy at 298.15 K (kcal/mol): -1421.87891819