Molecule SMILES: O=CCC1COC(=O)N1
Rotational constants A, B, C (GHz): 3.07031, 1.18718, 0.95649
Dipole moment mu (Debye): 5.6309
Isotropic polarizability alpha (Bohr^3): 65.02
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1196.4072
Zero-point vibrational energy (Hartree): 0.124607
Internal energy at 0 K (Hartree): -475.083426
Internal energy at 298.15 K (Hartree): -475.07527
Enthalpy at 298.15 K (Hartree): -475.074326
Free energy at 298.15 K (Hartree): -475.117046
Heat capacity at 298.15 K (cal/mol K): 29.229
Atomization energy at 0 K (kcal/mol): -1612.7338980131
Atomization energy at 298.15 K (kcal/mol): -1621.835916058
Atomization enthalpy at 298.15 K (kcal/mol): -1630.725836061
Atomization free energy at 298.15 K (kcal/mol): -1503.812140811