Molecule SMILES: CC1(O)C2N3CC3C12O
Rotational constants A, B, C (GHz): 2.50508, 1.72661, 1.32073
Dipole moment mu (Debye): 2.4754
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1010.8095
Zero-point vibrational energy (Hartree): 0.145268
Internal energy at 0 K (Hartree): -438.973149
Internal energy at 298.15 K (Hartree): -438.964581
Enthalpy at 298.15 K (Hartree): -438.963636
Free energy at 298.15 K (Hartree): -439.005681
Heat capacity at 298.15 K (cal/mol K): 33.785
Atomization energy at 0 K (kcal/mol): -1679.867320869
Atomization energy at 298.15 K (kcal/mol): -1690.4885382031
Atomization enthalpy at 298.15 K (kcal/mol): -1700.563822707
Atomization free energy at 298.15 K (kcal/mol): -1557.147895775