Molecule SMILES: O=C1CN2C1COC2=O
Rotational constants A, B, C (GHz): 3.11317, 1.55687, 1.20021
Dipole moment mu (Debye): 3.2424
Isotropic polarizability alpha (Bohr^3): 61.6
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 980.769
Zero-point vibrational energy (Hartree): 0.102037
Internal energy at 0 K (Hartree): -473.856242
Internal energy at 298.15 K (Hartree): -473.849213
Enthalpy at 298.15 K (Hartree): -473.848269
Free energy at 298.15 K (Hartree): -473.88841
Heat capacity at 298.15 K (cal/mol K): 25.734
Atomization energy at 0 K (kcal/mol): -1470.5165132711
Atomization energy at 298.15 K (kcal/mol): -1478.5486284711
Atomization enthalpy at 298.15 K (kcal/mol): -1486.252556464
Atomization free energy at 298.15 K (kcal/mol): -1374.0545747731