Molecule SMILES: CC1CC(CC(N)=O)O1
Rotational constants A, B, C (GHz): 4.21277, 0.80284, 0.75539
Dipole moment mu (Debye): 2.5626
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1560.8951
Zero-point vibrational energy (Hartree): 0.169288
Internal energy at 0 K (Hartree): -440.312822
Internal energy at 298.15 K (Hartree): -440.302669
Enthalpy at 298.15 K (Hartree): -440.301725
Free energy at 298.15 K (Hartree): -440.349827
Heat capacity at 298.15 K (cal/mol K): 35.745
Atomization energy at 0 K (kcal/mol): -1892.672565512
Atomization energy at 298.15 K (kcal/mol): -1904.0762865691
Atomization enthalpy at 298.15 K (kcal/mol): -1915.338190592
Atomization free energy at 298.15 K (kcal/mol): -1759.3890264031