Molecule SMILES: OC1CCC=C1CC#N
Rotational constants A, B, C (GHz): 2.92038, 1.10426, 0.84074
Dipole moment mu (Debye): 3.4688
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1339.0777
Zero-point vibrational energy (Hartree): 0.148077
Internal energy at 0 K (Hartree): -401.978982
Internal energy at 298.15 K (Hartree): -401.970169
Enthalpy at 298.15 K (Hartree): -401.969225
Free energy at 298.15 K (Hartree): -402.013397
Heat capacity at 298.15 K (cal/mol K): 32.205
Atomization energy at 0 K (kcal/mol): -1820.203433629
Atomization energy at 298.15 K (kcal/mol): -1830.6715387671
Atomization enthalpy at 298.15 K (kcal/mol): -1840.74745078
Atomization free energy at 298.15 K (kcal/mol): -1698.921631654