Molecule SMILES: CC1(C)C(O)C1(C)C#N
Rotational constants A, B, C (GHz): 2.06787, 1.43579, 1.18633
Dipole moment mu (Debye): 3.4577
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1174.5358
Zero-point vibrational energy (Hartree): 0.168091
Internal energy at 0 K (Hartree): -403.159376
Internal energy at 298.15 K (Hartree): -403.148959
Enthalpy at 298.15 K (Hartree): -403.148014
Free energy at 298.15 K (Hartree): -403.193893
Heat capacity at 298.15 K (cal/mol K): 38.339
Atomization energy at 0 K (kcal/mol): -1933.0596722611
Atomization energy at 298.15 K (kcal/mol): -1944.298358451
Atomization enthalpy at 298.15 K (kcal/mol): -1955.559634965
Atomization free energy at 298.15 K (kcal/mol): -1798.470914432