Molecule SMILES: CCC1(CCC#N)CO1
Rotational constants A, B, C (GHz): 2.65074, 0.93722, 0.77892
Dipole moment mu (Debye): 4.4149
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1497.7529
Zero-point vibrational energy (Hartree): 0.169391
Internal energy at 0 K (Hartree): -403.150661
Internal energy at 298.15 K (Hartree): -403.140773
Enthalpy at 298.15 K (Hartree): -403.139829
Free energy at 298.15 K (Hartree): -403.186438
Heat capacity at 298.15 K (cal/mol K): 35.384
Atomization energy at 0 K (kcal/mol): -1927.5909313261
Atomization energy at 298.15 K (kcal/mol): -1939.1615697771
Atomization enthalpy at 298.15 K (kcal/mol): -1950.4234738
Atomization free energy at 298.15 K (kcal/mol): -1793.7928348371