Molecule SMILES: CC1OCCCNC1=O
Rotational constants A, B, C (GHz): 2.19567, 1.62534, 1.16516
Dipole moment mu (Debye): 4.1397
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1128.3845
Zero-point vibrational energy (Hartree): 0.172784
Internal energy at 0 K (Hartree): -440.318867
Internal energy at 298.15 K (Hartree): -440.310193
Enthalpy at 298.15 K (Hartree): -440.309249
Free energy at 298.15 K (Hartree): -440.352129
Heat capacity at 298.15 K (cal/mol K): 33.143
Atomization energy at 0 K (kcal/mol): -1896.4658574171
Atomization energy at 298.15 K (kcal/mol): -1908.7976642851
Atomization enthalpy at 298.15 K (kcal/mol): -1920.059568308
Atomization free energy at 298.15 K (kcal/mol): -1760.8335521211