Molecule SMILES: CC1(CC2NC12)OC=O
Rotational constants A, B, C (GHz): 3.74614, 1.07356, 0.99065
Dipole moment mu (Debye): 3.5891
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1224.2258
Zero-point vibrational energy (Hartree): 0.146372
Internal energy at 0 K (Hartree): -439.05932
Internal energy at 298.15 K (Hartree): -439.050835
Enthalpy at 298.15 K (Hartree): -439.049891
Free energy at 298.15 K (Hartree): -439.092396
Heat capacity at 298.15 K (cal/mol K): 32.01
Atomization energy at 0 K (kcal/mol): -1733.9403989081
Atomization energy at 298.15 K (kcal/mol): -1744.6136994891
Atomization enthalpy at 298.15 K (kcal/mol): -1754.6896115021
Atomization free energy at 298.15 K (kcal/mol): -1611.56233871