Molecule SMILES: CCC1(O)CCC1C#N
Rotational constants A, B, C (GHz): 2.17306, 1.30503, 1.09108
Dipole moment mu (Debye): 4.5892
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1231.1227
Zero-point vibrational energy (Hartree): 0.169665
Internal energy at 0 K (Hartree): -403.162095
Internal energy at 298.15 K (Hartree): -403.152407
Enthalpy at 298.15 K (Hartree): -403.151463
Free energy at 298.15 K (Hartree): -403.196498
Heat capacity at 298.15 K (cal/mol K): 35.897
Atomization energy at 0 K (kcal/mol): -1934.7658692321
Atomization energy at 298.15 K (kcal/mol): -1946.462009483
Atomization enthalpy at 298.15 K (kcal/mol): -1957.723913506
Atomization free energy at 298.15 K (kcal/mol): -1800.105575377