Molecule SMILES: CC1CC(O)C(=O)CN1
Rotational constants A, B, C (GHz): 2.68693, 1.30242, 0.9487
Dipole moment mu (Debye): 2.2831
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1255.3348
Zero-point vibrational energy (Hartree): 0.171771
Internal energy at 0 K (Hartree): -440.310645
Internal energy at 298.15 K (Hartree): -440.301856
Enthalpy at 298.15 K (Hartree): -440.300912
Free energy at 298.15 K (Hartree): -440.343898
Heat capacity at 298.15 K (cal/mol K): 33.91
Atomization energy at 0 K (kcal/mol): -1891.3064784191
Atomization energy at 298.15 K (kcal/mol): -1903.566121752
Atomization enthalpy at 298.15 K (kcal/mol): -1914.828025775
Atomization free energy at 298.15 K (kcal/mol): -1755.6685255421