Molecule SMILES: CC1(C=CCNC1=O)C
Rotational constants A, B, C (GHz): 2.25485, 1.69249, 1.2283
Dipole moment mu (Debye): 3.3958
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1103.9771
Zero-point vibrational energy (Hartree): 0.171571
Internal energy at 0 K (Hartree): -403.204072
Internal energy at 298.15 K (Hartree): -403.195033
Enthalpy at 298.15 K (Hartree): -403.194089
Free energy at 298.15 K (Hartree): -403.237873
Heat capacity at 298.15 K (cal/mol K): 34.33
Atomization energy at 0 K (kcal/mol): -1961.1068145251
Atomization energy at 298.15 K (kcal/mol): -1973.2102081171
Atomization enthalpy at 298.15 K (kcal/mol): -1984.47211214
Atomization free energy at 298.15 K (kcal/mol): -1826.0687602521