Molecule SMILES: COC(=O)N1CC(C1)O
Rotational constants A, B, C (GHz): 4.1851, 0.89396, 0.79213
Dipole moment mu (Debye): 2.3671
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1447.9368
Zero-point vibrational energy (Hartree): 0.146531
Internal energy at 0 K (Hartree): -476.237144
Internal energy at 298.15 K (Hartree): -476.227492
Enthalpy at 298.15 K (Hartree): -476.226548
Free energy at 298.15 K (Hartree): -476.272768
Heat capacity at 298.15 K (cal/mol K): 33.174
Atomization energy at 0 K (kcal/mol): -1708.8507065611
Atomization energy at 298.15 K (kcal/mol): -1718.79107663
Atomization enthalpy at 298.15 K (kcal/mol): -1728.866988643
Atomization free energy at 298.15 K (kcal/mol): -1587.815515623