Molecule SMILES: C1COC(=O)N1CC=O
Rotational constants A, B, C (GHz): 3.19978, 1.09382, 0.87849
Dipole moment mu (Debye): 4.1395
Isotropic polarizability alpha (Bohr^3): 66.09
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1269.3692
Zero-point vibrational energy (Hartree): 0.124106
Internal energy at 0 K (Hartree): -475.074589
Internal energy at 298.15 K (Hartree): -475.065961
Enthalpy at 298.15 K (Hartree): -475.065016
Free energy at 298.15 K (Hartree): -475.10972
Heat capacity at 298.15 K (cal/mol K): 29.224
Atomization energy at 0 K (kcal/mol): -1607.1886009801
Atomization energy at 298.15 K (kcal/mol): -1615.994434777
Atomization enthalpy at 298.15 K (kcal/mol): -1624.883727271
Atomization free energy at 298.15 K (kcal/mol): -1499.215009877