Molecule SMILES: CC1(C)CC(O)C1C#N
Rotational constants A, B, C (GHz): 2.13602, 1.52896, 1.09888
Dipole moment mu (Debye): 3.7876
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1178.002
Zero-point vibrational energy (Hartree): 0.169453
Internal energy at 0 K (Hartree): -403.162578
Internal energy at 298.15 K (Hartree): -403.152995
Enthalpy at 298.15 K (Hartree): -403.152051
Free energy at 298.15 K (Hartree): -403.196451
Heat capacity at 298.15 K (cal/mol K): 36.271
Atomization energy at 0 K (kcal/mol): -1935.0689560791
Atomization energy at 298.15 K (kcal/mol): -1946.830984775
Atomization enthalpy at 298.15 K (kcal/mol): -1958.092888798
Atomization free energy at 298.15 K (kcal/mol): -1800.0760824541