Molecule SMILES: CCC1(C)C(O)C1C#N
Rotational constants A, B, C (GHz): 2.15656, 1.23448, 1.17198
Dipole moment mu (Debye): 3.9111
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1227.6546
Zero-point vibrational energy (Hartree): 0.16878
Internal energy at 0 K (Hartree): -403.15728
Internal energy at 298.15 K (Hartree): -403.147062
Enthalpy at 298.15 K (Hartree): -403.146118
Free energy at 298.15 K (Hartree): -403.192158
Heat capacity at 298.15 K (cal/mol K): 37.256
Atomization energy at 0 K (kcal/mol): -1931.7444133971
Atomization energy at 298.15 K (kcal/mol): -1943.1079738781
Atomization enthalpy at 298.15 K (kcal/mol): -1954.369877901
Atomization free energy at 298.15 K (kcal/mol): -1797.3821863171