Molecule SMILES: CCOC1(CC1C)C#N
Rotational constants A, B, C (GHz): 1.84771, 1.36587, 0.92061
Dipole moment mu (Debye): 3.7668
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1364.1797
Zero-point vibrational energy (Hartree): 0.168462
Internal energy at 0 K (Hartree): -403.148605
Internal energy at 298.15 K (Hartree): -403.138419
Enthalpy at 298.15 K (Hartree): -403.137475
Free energy at 298.15 K (Hartree): -403.184143
Heat capacity at 298.15 K (cal/mol K): 36.403
Atomization energy at 0 K (kcal/mol): -1926.300772822
Atomization energy at 298.15 K (kcal/mol): -1937.684413591
Atomization enthalpy at 298.15 K (kcal/mol): -1948.946317614
Atomization free energy at 298.15 K (kcal/mol): -1792.352701682