Molecule SMILES: CC1CN1CC(=O)CO
Rotational constants A, B, C (GHz): 3.82988, 0.79492, 0.71385
Dipole moment mu (Debye): 4.103
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1612.6008
Zero-point vibrational energy (Hartree): 0.168235
Internal energy at 0 K (Hartree): -440.264984
Internal energy at 298.15 K (Hartree): -440.255005
Enthalpy at 298.15 K (Hartree): -440.254061
Free energy at 298.15 K (Hartree): -440.301038
Heat capacity at 298.15 K (cal/mol K): 35.749
Atomization energy at 0 K (kcal/mol): -1862.6537899701
Atomization energy at 298.15 K (kcal/mol): -1874.166697593
Atomization enthalpy at 298.15 K (kcal/mol): -1885.428601616
Atomization free energy at 298.15 K (kcal/mol): -1728.773489802