Molecule SMILES: CC1(O)C2C3C1CCN23
Rotational constants A, B, C (GHz): 2.82932, 1.72622, 1.53588
Dipole moment mu (Debye): 2.6275
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 970.2679
Zero-point vibrational energy (Hartree): 0.172189
Internal energy at 0 K (Hartree): -403.118261
Internal energy at 298.15 K (Hartree): -403.110545
Enthalpy at 298.15 K (Hartree): -403.109601
Free energy at 298.15 K (Hartree): -403.14972
Heat capacity at 298.15 K (cal/mol K): 31.795
Atomization energy at 0 K (kcal/mol): -1907.2596397261
Atomization energy at 298.15 K (kcal/mol): -1920.193227725
Atomization enthalpy at 298.15 K (kcal/mol): -1931.455131748
Atomization free energy at 298.15 K (kcal/mol): -1770.751959375