Molecule SMILES: CC1(CC2(CC2)O1)C#N
Rotational constants A, B, C (GHz): 3.15377, 1.21981, 1.03791
Dipole moment mu (Debye): 4.1958
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1198.7751
Zero-point vibrational energy (Hartree): 0.145886
Internal energy at 0 K (Hartree): -401.933068
Internal energy at 298.15 K (Hartree): -401.924333
Enthalpy at 298.15 K (Hartree): -401.923388
Free energy at 298.15 K (Hartree): -401.966727
Heat capacity at 298.15 K (cal/mol K): 32.998
Atomization energy at 0 K (kcal/mol): -1791.3919854031
Atomization energy at 298.15 K (kcal/mol): -1801.9090362431
Atomization enthalpy at 298.15 K (kcal/mol): -1811.984320747
Atomization free energy at 298.15 K (kcal/mol): -1669.6357866241