Molecule SMILES: NC(=O)C1CC2COC12
Rotational constants A, B, C (GHz): 3.31425, 1.32172, 1.10204
Dipole moment mu (Debye): 3.8429
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1111.6118
Zero-point vibrational energy (Hartree): 0.149058
Internal energy at 0 K (Hartree): -439.083664
Internal energy at 298.15 K (Hartree): -439.075622
Enthalpy at 298.15 K (Hartree): -439.074678
Free energy at 298.15 K (Hartree): -439.117525
Heat capacity at 298.15 K (cal/mol K): 30.445
Atomization energy at 0 K (kcal/mol): -1749.216478004
Atomization energy at 298.15 K (kcal/mol): -1760.167765072
Atomization enthalpy at 298.15 K (kcal/mol): -1770.243677085
Atomization free energy at 298.15 K (kcal/mol): -1627.331012371