Molecule SMILES: CC#CCN1CC1C=O
Rotational constants A, B, C (GHz): 2.29263, 1.0011, 0.81329
Dipole moment mu (Debye): 3.4242
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1470.0708
Zero-point vibrational energy (Hartree): 0.144695
Internal energy at 0 K (Hartree): -401.894642
Internal energy at 298.15 K (Hartree): -401.884637
Enthalpy at 298.15 K (Hartree): -401.883692
Free energy at 298.15 K (Hartree): -401.931281
Heat capacity at 298.15 K (cal/mol K): 34.317
Atomization energy at 0 K (kcal/mol): -1767.279324569
Atomization energy at 298.15 K (kcal/mol): -1776.9994389791
Atomization enthalpy at 298.15 K (kcal/mol): -1787.074723483
Atomization free energy at 298.15 K (kcal/mol): -1647.39310261