Molecule SMILES: CC1(C)CC(C#N)C1O
Rotational constants A, B, C (GHz): 3.04131, 1.15986, 1.02683
Dipole moment mu (Debye): 3.7217
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1240.9145
Zero-point vibrational energy (Hartree): 0.169369
Internal energy at 0 K (Hartree): -403.161657
Internal energy at 298.15 K (Hartree): -403.151985
Enthalpy at 298.15 K (Hartree): -403.151041
Free energy at 298.15 K (Hartree): -403.195744
Heat capacity at 298.15 K (cal/mol K): 36.303
Atomization energy at 0 K (kcal/mol): -1934.4910202901
Atomization energy at 298.15 K (kcal/mol): -1946.1972006851
Atomization enthalpy at 298.15 K (kcal/mol): -1957.459104708
Atomization free energy at 298.15 K (kcal/mol): -1799.6324335911