Molecule SMILES: C1CC1(C(=O)N)O
Rotational constants A, B, C (GHz): 4.01941, 2.63719, 1.83615
Dipole moment mu (Debye): 2.8545
Isotropic polarizability alpha (Bohr^3): 54.03
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 691.9702
Zero-point vibrational energy (Hartree): 0.113142
Internal energy at 0 K (Hartree): -361.734611
Internal energy at 298.15 K (Hartree): -361.727506
Enthalpy at 298.15 K (Hartree): -361.726562
Free energy at 298.15 K (Hartree): -361.765369
Heat capacity at 298.15 K (cal/mol K): 26.859
Atomization energy at 0 K (kcal/mol): -1338.221300837
Atomization energy at 298.15 K (kcal/mol): -1346.205097844
Atomization enthalpy at 298.15 K (kcal/mol): -1353.910280855
Atomization free energy at 298.15 K (kcal/mol): -1246.013873359