Molecule SMILES: CCC1(N)C(C)OC1=O
Rotational constants A, B, C (GHz): 2.00231, 1.51223, 1.19283
Dipole moment mu (Debye): 4.2665
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1174.8393
Zero-point vibrational energy (Hartree): 0.169556
Internal energy at 0 K (Hartree): -440.315214
Internal energy at 298.15 K (Hartree): -440.305255
Enthalpy at 298.15 K (Hartree): -440.304311
Free energy at 298.15 K (Hartree): -440.349856
Heat capacity at 298.15 K (cal/mol K): 36.324
Atomization energy at 0 K (kcal/mol): -1894.1735670401
Atomization energy at 298.15 K (kcal/mol): -1905.699024843
Atomization enthalpy at 298.15 K (kcal/mol): -1916.960928866
Atomization free energy at 298.15 K (kcal/mol): -1759.407224164