Molecule SMILES: CC1CC(O)C(N1)C#N
Rotational constants A, B, C (GHz): 2.17331, 1.42982, 1.0709
Dipole moment mu (Debye): 3.7991
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1189.459
Zero-point vibrational energy (Hartree): 0.160218
Internal energy at 0 K (Hartree): -419.221394
Internal energy at 298.15 K (Hartree): -419.21236
Enthalpy at 298.15 K (Hartree): -419.211415
Free energy at 298.15 K (Hartree): -419.255699
Heat capacity at 298.15 K (cal/mol K): 33.623
Atomization energy at 0 K (kcal/mol): -1823.372354079
Atomization energy at 298.15 K (kcal/mol): -1834.589704963
Atomization enthalpy at 298.15 K (kcal/mol): -1845.257985472
Atomization free energy at 298.15 K (kcal/mol): -1695.027938309