Molecule SMILES: CC1CC(N)(C#N)C1O
Rotational constants A, B, C (GHz): 2.62099, 1.30625, 1.09177
Dipole moment mu (Debye): 2.8007
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1181.9506
Zero-point vibrational energy (Hartree): 0.158621
Internal energy at 0 K (Hartree): -419.206179
Internal energy at 298.15 K (Hartree): -419.1966
Enthalpy at 298.15 K (Hartree): -419.195656
Free energy at 298.15 K (Hartree): -419.240115
Heat capacity at 298.15 K (cal/mol K): 35.902
Atomization energy at 0 K (kcal/mol): -1813.8248046441
Atomization energy at 298.15 K (kcal/mol): -1824.700163123
Atomization enthalpy at 298.15 K (kcal/mol): -1835.369071141
Atomization free energy at 298.15 K (kcal/mol): -1685.248838053