Molecule SMILES: CCOC1(C)CC1C#N
Rotational constants A, B, C (GHz): 2.02418, 1.27962, 0.91182
Dipole moment mu (Debye): 5.1709
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1361.243
Zero-point vibrational energy (Hartree): 0.168475
Internal energy at 0 K (Hartree): -403.150554
Internal energy at 298.15 K (Hartree): -403.140462
Enthalpy at 298.15 K (Hartree): -403.139518
Free energy at 298.15 K (Hartree): -403.186055
Heat capacity at 298.15 K (cal/mol K): 36.336
Atomization energy at 0 K (kcal/mol): -1927.5237878631
Atomization energy at 298.15 K (kcal/mol): -1938.9664144781
Atomization enthalpy at 298.15 K (kcal/mol): -1950.228318501
Atomization free energy at 298.15 K (kcal/mol): -1793.55249889