Molecule SMILES: CCCNC1COC1=O
Rotational constants A, B, C (GHz): 3.71188, 0.77272, 0.67335
Dipole moment mu (Debye): 4.3163
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1695.7846
Zero-point vibrational energy (Hartree): 0.170616
Internal energy at 0 K (Hartree): -440.298447
Internal energy at 298.15 K (Hartree): -440.288835
Enthalpy at 298.15 K (Hartree): -440.287891
Free energy at 298.15 K (Hartree): -440.334128
Heat capacity at 298.15 K (cal/mol K): 33.905
Atomization energy at 0 K (kcal/mol): -1883.6521236371
Atomization energy at 298.15 K (kcal/mol): -1895.3953270631
Atomization enthalpy at 298.15 K (kcal/mol): -1906.657231086
Atomization free energy at 298.15 K (kcal/mol): -1749.5377626121