Molecule SMILES: CC1CC(O)C1(C)C#N
Rotational constants A, B, C (GHz): 1.74998, 1.63004, 1.13822
Dipole moment mu (Debye): 4.9222
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1189.8033
Zero-point vibrational energy (Hartree): 0.169723
Internal energy at 0 K (Hartree): -403.161039
Internal energy at 298.15 K (Hartree): -403.151348
Enthalpy at 298.15 K (Hartree): -403.150404
Free energy at 298.15 K (Hartree): -403.194989
Heat capacity at 298.15 K (cal/mol K): 36.415
Atomization energy at 0 K (kcal/mol): -1934.1032197281
Atomization energy at 298.15 K (kcal/mol): -1945.797477452
Atomization enthalpy at 298.15 K (kcal/mol): -1957.059381475
Atomization free energy at 298.15 K (kcal/mol): -1799.1586642961