Molecule SMILES: CN(C)C(=O)CC1CO1
Rotational constants A, B, C (GHz): 3.72664, 0.85251, 0.74639
Dipole moment mu (Debye): 4.3099
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1564.3336
Zero-point vibrational energy (Hartree): 0.168779
Internal energy at 0 K (Hartree): -440.286283
Internal energy at 298.15 K (Hartree): -440.275957
Enthalpy at 298.15 K (Hartree): -440.275012
Free energy at 298.15 K (Hartree): -440.323073
Heat capacity at 298.15 K (cal/mol K): 35.502
Atomization energy at 0 K (kcal/mol): -1876.0191041611
Atomization energy at 298.15 K (kcal/mol): -1887.314266161
Atomization enthalpy at 298.15 K (kcal/mol): -1898.575542675
Atomization free energy at 298.15 K (kcal/mol): -1742.600650617