Molecule SMILES: C1CC(C1)(CCC#N)O
Rotational constants A, B, C (GHz): 3.42637, 0.83966, 0.77898
Dipole moment mu (Debye): 5.4443
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1510.4679
Zero-point vibrational energy (Hartree): 0.170237
Internal energy at 0 K (Hartree): -403.159606
Internal energy at 298.15 K (Hartree): -403.150205
Enthalpy at 298.15 K (Hartree): -403.149261
Free energy at 298.15 K (Hartree): -403.194258
Heat capacity at 298.15 K (cal/mol K): 35.002
Atomization energy at 0 K (kcal/mol): -1933.203999331
Atomization energy at 298.15 K (kcal/mol): -1945.080234665
Atomization enthalpy at 298.15 K (kcal/mol): -1956.342138688
Atomization free energy at 298.15 K (kcal/mol): -1798.6999552171