Molecule SMILES: O=C1C=CCC1C#N
Rotational constants A, B, C (GHz): 3.31963, 1.97832, 1.34043
Dipole moment mu (Debye): 5.9396
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0701
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 864.2393
Zero-point vibrational energy (Hartree): 0.096537
Internal energy at 0 K (Hartree): -361.509758
Internal energy at 298.15 K (Hartree): -361.502961
Enthalpy at 298.15 K (Hartree): -361.502017
Free energy at 298.15 K (Hartree): -361.541352
Heat capacity at 298.15 K (cal/mol K): 24.549
Atomization energy at 0 K (kcal/mol): -1430.294441389
Atomization energy at 298.15 K (kcal/mol): -1437.5842134421
Atomization enthalpy at 298.15 K (kcal/mol): -1444.695772939
Atomization free energy at 298.15 K (kcal/mol): -1343.111478474