Molecule SMILES: CCCC(CO)NC=O
Rotational constants A, B, C (GHz): 1.54334, 1.21327, 0.7609
Dipole moment mu (Debye): 3.9446
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1574.5004
Zero-point vibrational energy (Hartree): 0.192644
Internal energy at 0 K (Hartree): -441.515423
Internal energy at 298.15 K (Hartree): -441.504383
Enthalpy at 298.15 K (Hartree): -441.503438
Free energy at 298.15 K (Hartree): -441.552723
Heat capacity at 298.15 K (cal/mol K): 38.577
Atomization energy at 0 K (kcal/mol): -2019.4638965071
Atomization energy at 298.15 K (kcal/mol): -2032.0881225691
Atomization enthalpy at 298.15 K (kcal/mol): -2044.5353910931
Atomization free energy at 298.15 K (kcal/mol): -1872.9945107811