Molecule SMILES: C1COCCC1NC=O
Rotational constants A, B, C (GHz): 3.60909, 0.91777, 0.84126
Dipole moment mu (Debye): 2.7674
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1408.0931
Zero-point vibrational energy (Hartree): 0.173023
Internal energy at 0 K (Hartree): -440.322523
Internal energy at 298.15 K (Hartree): -440.313894
Enthalpy at 298.15 K (Hartree): -440.31295
Free energy at 298.15 K (Hartree): -440.357034
Heat capacity at 298.15 K (cal/mol K): 32.171
Atomization energy at 0 K (kcal/mol): -1898.760030321
Atomization energy at 298.15 K (kcal/mol): -1911.120075094
Atomization enthalpy at 298.15 K (kcal/mol): -1922.381979117
Atomization free energy at 298.15 K (kcal/mol): -1763.911483766