Molecule SMILES: CC1C2C3OC2(C#N)C13
Rotational constants A, B, C (GHz): 3.34562, 1.37194, 1.11101
Dipole moment mu (Debye): 4.7892
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1089.5567
Zero-point vibrational energy (Hartree): 0.123646
Internal energy at 0 K (Hartree): -400.664991
Internal energy at 298.15 K (Hartree): -400.657487
Enthalpy at 298.15 K (Hartree): -400.656543
Free energy at 298.15 K (Hartree): -400.696964
Heat capacity at 298.15 K (cal/mol K): 28.891
Atomization energy at 0 K (kcal/mol): -1623.5138751241
Atomization energy at 298.15 K (kcal/mol): -1633.026284055
Atomization enthalpy at 298.15 K (kcal/mol): -1641.916204058
Atomization free energy at 298.15 K (kcal/mol): -1514.070657943