Molecule SMILES: C1C(CC1=O)CCC#N
Rotational constants A, B, C (GHz): 6.42872, 0.61424, 0.59136
Dipole moment mu (Debye): 2.2597
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1788.4519
Zero-point vibrational energy (Hartree): 0.146291
Internal energy at 0 K (Hartree): -401.976637
Internal energy at 298.15 K (Hartree): -401.967541
Enthalpy at 298.15 K (Hartree): -401.966597
Free energy at 298.15 K (Hartree): -402.011898
Heat capacity at 298.15 K (cal/mol K): 32.531
Atomization energy at 0 K (kcal/mol): -1818.731925024
Atomization energy at 298.15 K (kcal/mol): -1829.022445115
Atomization enthalpy at 298.15 K (kcal/mol): -1839.098357128
Atomization free energy at 298.15 K (kcal/mol): -1697.9809956631