Molecule SMILES: C1CC1(CC(=O)N)O
Rotational constants A, B, C (GHz): 3.68453, 1.44409, 1.22299
Dipole moment mu (Debye): 4.1195
Isotropic polarizability alpha (Bohr^3): 64.47
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1012.4928
Zero-point vibrational energy (Hartree): 0.140852
Internal energy at 0 K (Hartree): -401.017758
Internal energy at 298.15 K (Hartree): -401.009085
Enthalpy at 298.15 K (Hartree): -401.00814
Free energy at 298.15 K (Hartree): -401.051402
Heat capacity at 298.15 K (cal/mol K): 32.108
Atomization energy at 0 K (kcal/mol): -1611.707920798
Atomization energy at 298.15 K (kcal/mol): -1621.374069434
Atomization enthalpy at 298.15 K (kcal/mol): -1630.856985442
Atomization free energy at 298.15 K (kcal/mol): -1498.813404117