Molecule SMILES: CN1CC2OCC2C1=O
Rotational constants A, B, C (GHz): 2.81892, 1.60447, 1.18038
Dipole moment mu (Debye): 2.6766
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1062.3417
Zero-point vibrational energy (Hartree): 0.149369
Internal energy at 0 K (Hartree): -439.110879
Internal energy at 298.15 K (Hartree): -439.1029
Enthalpy at 298.15 K (Hartree): -439.101956
Free energy at 298.15 K (Hartree): -439.143676
Heat capacity at 298.15 K (cal/mol K): 29.452
Atomization energy at 0 K (kcal/mol): -1766.2941354391
Atomization energy at 298.15 K (kcal/mol): -1777.284955574
Atomization enthalpy at 298.15 K (kcal/mol): -1787.360867587
Atomization free energy at 298.15 K (kcal/mol): -1643.74100023