Molecule SMILES: CC1(CC1C#N)C1CO1
Rotational constants A, B, C (GHz): 3.73849, 1.03716, 0.93896
Dipole moment mu (Debye): 4.4934
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1267.1033
Zero-point vibrational energy (Hartree): 0.146626
Internal energy at 0 K (Hartree): -401.93335
Internal energy at 298.15 K (Hartree): -401.924473
Enthalpy at 298.15 K (Hartree): -401.923528
Free energy at 298.15 K (Hartree): -401.967013
Heat capacity at 298.15 K (cal/mol K): 32.746
Atomization energy at 0 K (kcal/mol): -1791.5689429411
Atomization energy at 298.15 K (kcal/mol): -1801.996887503
Atomization enthalpy at 298.15 K (kcal/mol): -1812.072172007
Atomization free energy at 298.15 K (kcal/mol): -1669.8152541981