Molecule SMILES: C1CC1(CCCO)C#N
Rotational constants A, B, C (GHz): 2.77699, 0.81507, 0.6975
Dipole moment mu (Debye): 4.8483
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1645.1033
Zero-point vibrational energy (Hartree): 0.169839
Internal energy at 0 K (Hartree): -403.149141
Internal energy at 298.15 K (Hartree): -403.139109
Enthalpy at 298.15 K (Hartree): -403.138165
Free energy at 298.15 K (Hartree): -403.185038
Heat capacity at 298.15 K (cal/mol K): 35.8
Atomization energy at 0 K (kcal/mol): -1926.6371176461
Atomization energy at 298.15 K (kcal/mol): -1938.1173948011
Atomization enthalpy at 298.15 K (kcal/mol): -1949.379298824
Atomization free energy at 298.15 K (kcal/mol): -1792.9143222371