Molecule SMILES: CC1(CNC=O)CO1
Rotational constants A, B, C (GHz): 4.64228, 1.16213, 1.07723
Dipole moment mu (Debye): 2.3971
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1117.1983
Zero-point vibrational energy (Hartree): 0.140891
Internal energy at 0 K (Hartree): -401.008236
Internal energy at 298.15 K (Hartree): -400.999567
Enthalpy at 298.15 K (Hartree): -400.998623
Free energy at 298.15 K (Hartree): -401.042614
Heat capacity at 298.15 K (cal/mol K): 30.496
Atomization energy at 0 K (kcal/mol): -1605.7327801
Atomization energy at 298.15 K (kcal/mol): -1615.4014387721
Atomization enthalpy at 298.15 K (kcal/mol): -1624.884982289
Atomization free energy at 298.15 K (kcal/mol): -1493.298855025