Molecule SMILES: CC(C)OC1CC1C#N
Rotational constants A, B, C (GHz): 2.76905, 0.99575, 0.83582
Dipole moment mu (Debye): 5.214
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1447.3053
Zero-point vibrational energy (Hartree): 0.168633
Internal energy at 0 K (Hartree): -403.147623
Internal energy at 298.15 K (Hartree): -403.137687
Enthalpy at 298.15 K (Hartree): -403.136743
Free energy at 298.15 K (Hartree): -403.183367
Heat capacity at 298.15 K (cal/mol K): 35.949
Atomization energy at 0 K (kcal/mol): -1925.6845589841
Atomization energy at 298.15 K (kcal/mol): -1937.2250770031
Atomization enthalpy at 298.15 K (kcal/mol): -1948.486981026
Atomization free energy at 298.15 K (kcal/mol): -1791.865754698