Molecule SMILES: CCCC1(CO1)C(N)=O
Rotational constants A, B, C (GHz): 2.34978, 1.15192, 0.92251
Dipole moment mu (Debye): 2.074
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1364.5997
Zero-point vibrational energy (Hartree): 0.169399
Internal energy at 0 K (Hartree): -440.310195
Internal energy at 298.15 K (Hartree): -440.300191
Enthalpy at 298.15 K (Hartree): -440.299247
Free energy at 298.15 K (Hartree): -440.345673
Heat capacity at 298.15 K (cal/mol K): 36.396
Atomization energy at 0 K (kcal/mol): -1891.0240993691
Atomization energy at 298.15 K (kcal/mol): -1902.521319267
Atomization enthalpy at 298.15 K (kcal/mol): -1913.78322329
Atomization free energy at 298.15 K (kcal/mol): -1756.782354017