Molecule SMILES: CCCC1CN1C=O
Rotational constants A, B, C (GHz): 3.51899, 1.13565, 0.95189
Dipole moment mu (Debye): 3.6734
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1267.9794
Zero-point vibrational energy (Hartree): 0.164463
Internal energy at 0 K (Hartree): -365.063402
Internal energy at 298.15 K (Hartree): -365.05451
Enthalpy at 298.15 K (Hartree): -365.053566
Free energy at 298.15 K (Hartree): -365.097531
Heat capacity at 298.15 K (cal/mol K): 31.463
Atomization energy at 0 K (kcal/mol): -1776.6831744431
Atomization energy at 298.15 K (kcal/mol): -1787.9896316051
Atomization enthalpy at 298.15 K (kcal/mol): -1798.659167132
Atomization free energy at 298.15 K (kcal/mol): -1650.9780615271