Molecule SMILES: CCNC1CCOC1=O
Rotational constants A, B, C (GHz): 2.71307, 1.12425, 0.92834
Dipole moment mu (Debye): 4.3751
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1346.3335
Zero-point vibrational energy (Hartree): 0.172058
Internal energy at 0 K (Hartree): -440.322112
Internal energy at 298.15 K (Hartree): -440.313041
Enthalpy at 298.15 K (Hartree): -440.312097
Free energy at 298.15 K (Hartree): -440.356587
Heat capacity at 298.15 K (cal/mol K): 33.035
Atomization energy at 0 K (kcal/mol): -1898.502124122
Atomization energy at 298.15 K (kcal/mol): -1910.5848099171
Atomization enthalpy at 298.15 K (kcal/mol): -1921.84671394
Atomization free energy at 298.15 K (kcal/mol): -1763.630987243