Molecule SMILES: CCC(C)C(=N)NC=O
Rotational constants A, B, C (GHz): 3.88252, 0.78947, 0.72305
Dipole moment mu (Debye): 4.442
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1632.4927
Zero-point vibrational energy (Hartree): 0.181599
Internal energy at 0 K (Hartree): -420.450553
Internal energy at 298.15 K (Hartree): -420.440086
Enthalpy at 298.15 K (Hartree): -420.439142
Free energy at 298.15 K (Hartree): -420.486792
Heat capacity at 298.15 K (cal/mol K): 37.214
Atomization energy at 0 K (kcal/mol): -1966.8290690961
Atomization energy at 298.15 K (kcal/mol): -1978.9243050711
Atomization enthalpy at 298.15 K (kcal/mol): -1990.779205099
Atomization free energy at 298.15 K (kcal/mol): -1826.3272939601