Molecule SMILES: O=C1NC2(CC12)C1CO1
Rotational constants A, B, C (GHz): 4.97157, 1.04433, 0.97763
Dipole moment mu (Debye): 3.6169
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1188.0803
Zero-point vibrational energy (Hartree): 0.124361
Internal energy at 0 K (Hartree): -437.85045
Internal energy at 298.15 K (Hartree): -437.842876
Enthalpy at 298.15 K (Hartree): -437.841932
Free energy at 298.15 K (Hartree): -437.882908
Heat capacity at 298.15 K (cal/mol K): 28.791
Atomization energy at 0 K (kcal/mol): -1603.2152139921
Atomization energy at 298.15 K (kcal/mol): -1612.6830697841
Atomization enthalpy at 298.15 K (kcal/mol): -1621.572989787
Atomization free energy at 298.15 K (kcal/mol): -1493.820315004