Molecule SMILES: CCOC1CC1(C)C#N
Rotational constants A, B, C (GHz): 3.11998, 0.87483, 0.85871
Dipole moment mu (Debye): 3.851
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1479.9274
Zero-point vibrational energy (Hartree): 0.168724
Internal energy at 0 K (Hartree): -403.150878
Internal energy at 298.15 K (Hartree): -403.140754
Enthalpy at 298.15 K (Hartree): -403.139809
Free energy at 298.15 K (Hartree): -403.18638
Heat capacity at 298.15 K (cal/mol K): 36.254
Atomization energy at 0 K (kcal/mol): -1927.727100779
Atomization energy at 298.15 K (kcal/mol): -1939.1496471061
Atomization enthalpy at 298.15 K (kcal/mol): -1950.41092362
Atomization free energy at 298.15 K (kcal/mol): -1793.756439315