Molecule SMILES: CC12C(CO)N1CC2O
Rotational constants A, B, C (GHz): 2.22245, 1.34691, 1.13586
Dipole moment mu (Debye): 2.8945
Isotropic polarizability alpha (Bohr^3): 75.0
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1194.4464
Zero-point vibrational energy (Hartree): 0.169569
Internal energy at 0 K (Hartree): -440.228699
Internal energy at 298.15 K (Hartree): -440.219086
Enthalpy at 298.15 K (Hartree): -440.218142
Free energy at 298.15 K (Hartree): -440.26294
Heat capacity at 298.15 K (cal/mol K): 35.758
Atomization energy at 0 K (kcal/mol): -1839.8846259051
Atomization energy at 298.15 K (kcal/mol): -1851.627201822
Atomization enthalpy at 298.15 K (kcal/mol): -1862.889105845
Atomization free energy at 298.15 K (kcal/mol): -1704.8666519201