Molecule SMILES: CN1CC1COC=O
Rotational constants A, B, C (GHz): 4.40342, 1.13444, 0.97898
Dipole moment mu (Debye): 4.2957
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1175.6044
Zero-point vibrational energy (Hartree): 0.140524
Internal energy at 0 K (Hartree): -400.979841
Internal energy at 298.15 K (Hartree): -400.971228
Enthalpy at 298.15 K (Hartree): -400.970284
Free energy at 298.15 K (Hartree): -401.014398
Heat capacity at 298.15 K (cal/mol K): 29.74
Atomization energy at 0 K (kcal/mol): -1587.9146620451
Atomization energy at 298.15 K (kcal/mol): -1597.618461221
Atomization enthalpy at 298.15 K (kcal/mol): -1607.102004738
Atomization free energy at 298.15 K (kcal/mol): -1475.593061081