Molecule SMILES: CC1(C)NCC(=O)C1O
Rotational constants A, B, C (GHz): 2.33282, 1.57567, 1.20812
Dipole moment mu (Debye): 2.1038
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1106.7689
Zero-point vibrational energy (Hartree): 0.169711
Internal energy at 0 K (Hartree): -440.308264
Internal energy at 298.15 K (Hartree): -440.298982
Enthalpy at 298.15 K (Hartree): -440.298038
Free energy at 298.15 K (Hartree): -440.341659
Heat capacity at 298.15 K (cal/mol K): 35.72
Atomization energy at 0 K (kcal/mol): -1889.8123794901
Atomization energy at 298.15 K (kcal/mol): -1901.7626608861
Atomization enthalpy at 298.15 K (kcal/mol): -1913.024564909
Atomization free energy at 298.15 K (kcal/mol): -1754.263532891