Molecule SMILES: CCC1CN(C)C(=O)O1
Rotational constants A, B, C (GHz): 3.39273, 1.07923, 0.85895
Dipole moment mu (Debye): 4.702
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1386.5782
Zero-point vibrational energy (Hartree): 0.171216
Internal energy at 0 K (Hartree): -440.349466
Internal energy at 298.15 K (Hartree): -440.340031
Enthalpy at 298.15 K (Hartree): -440.339087
Free energy at 298.15 K (Hartree): -440.384202
Heat capacity at 298.15 K (cal/mol K): 33.661
Atomization energy at 0 K (kcal/mol): -1915.6670053081
Atomization energy at 298.15 K (kcal/mol): -1927.5212778271
Atomization enthalpy at 298.15 K (kcal/mol): -1938.7831818501
Atomization free energy at 298.15 K (kcal/mol): -1780.9596482781