Molecule SMILES: CC(=O)C(O)C1(C)CN1
Rotational constants A, B, C (GHz): 2.37024, 1.3423, 1.09568
Dipole moment mu (Debye): 2.1337
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1199.6069
Zero-point vibrational energy (Hartree): 0.167616
Internal energy at 0 K (Hartree): -440.27135
Internal energy at 298.15 K (Hartree): -440.260931
Enthalpy at 298.15 K (Hartree): -440.259987
Free energy at 298.15 K (Hartree): -440.30762
Heat capacity at 298.15 K (cal/mol K): 37.511
Atomization energy at 0 K (kcal/mol): -1866.6485122641
Atomization energy at 298.15 K (kcal/mol): -1877.885315927
Atomization enthalpy at 298.15 K (kcal/mol): -1889.14721995
Atomization free energy at 298.15 K (kcal/mol): -1732.90375404