Molecule SMILES: CC(C)C1COC1C#N
Rotational constants A, B, C (GHz): 2.13316, 1.39911, 0.97723
Dipole moment mu (Debye): 4.2098
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1266.0237
Zero-point vibrational energy (Hartree): 0.169919
Internal energy at 0 K (Hartree): -403.146072
Internal energy at 298.15 K (Hartree): -403.13649
Enthalpy at 298.15 K (Hartree): -403.135545
Free energy at 298.15 K (Hartree): -403.180771
Heat capacity at 298.15 K (cal/mol K): 34.728
Atomization energy at 0 K (kcal/mol): -1924.7112925251
Atomization energy at 298.15 K (kcal/mol): -1936.47394873
Atomization enthalpy at 298.15 K (kcal/mol): -1947.735225244
Atomization free energy at 298.15 K (kcal/mol): -1790.2367413341