Molecule SMILES: CC1NCC(O)C1=O
Rotational constants A, B, C (GHz): 3.03465, 1.98221, 1.36307
Dipole moment mu (Debye): 2.2607
Isotropic polarizability alpha (Bohr^3): 63.75
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 917.9159
Zero-point vibrational energy (Hartree): 0.142449
Internal energy at 0 K (Hartree): -401.01431
Internal energy at 298.15 K (Hartree): -401.006368
Enthalpy at 298.15 K (Hartree): -401.005424
Free energy at 298.15 K (Hartree): -401.046647
Heat capacity at 298.15 K (cal/mol K): 29.65
Atomization energy at 0 K (kcal/mol): -1609.5442697661
Atomization energy at 298.15 K (kcal/mol): -1619.669127481
Atomization enthalpy at 298.15 K (kcal/mol): -1629.152670998
Atomization free energy at 298.15 K (kcal/mol): -1495.829598822