Molecule SMILES: CCCC1CN1C(C)=O
Rotational constants A, B, C (GHz): 2.66042, 1.00934, 0.80516
Dipole moment mu (Debye): 3.1054
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1523.4553
Zero-point vibrational energy (Hartree): 0.191992
Internal energy at 0 K (Hartree): -404.363728
Internal energy at 298.15 K (Hartree): -404.353141
Enthalpy at 298.15 K (Hartree): -404.352197
Free energy at 298.15 K (Hartree): -404.400321
Heat capacity at 298.15 K (cal/mol K): 37.383
Atomization energy at 0 K (kcal/mol): -2060.949771515
Atomization energy at 298.15 K (kcal/mol): -2073.8588866631
Atomization enthalpy at 298.15 K (kcal/mol): -2086.306782696
Atomization free energy at 298.15 K (kcal/mol): -1914.2927605981