Molecule SMILES: CC1CC1(CO)CC#N
Rotational constants A, B, C (GHz): 2.76403, 1.12156, 0.92972
Dipole moment mu (Debye): 4.3518
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1317.8555
Zero-point vibrational energy (Hartree): 0.169634
Internal energy at 0 K (Hartree): -403.150062
Internal energy at 298.15 K (Hartree): -403.140139
Enthalpy at 298.15 K (Hartree): -403.139195
Free energy at 298.15 K (Hartree): -403.185006
Heat capacity at 298.15 K (cal/mol K): 36.269
Atomization energy at 0 K (kcal/mol): -1927.2150534351
Atomization energy at 298.15 K (kcal/mol): -1938.763729071
Atomization enthalpy at 298.15 K (kcal/mol): -1950.025633094
Atomization free energy at 298.15 K (kcal/mol): -1792.894241949