Molecule SMILES: CC1N2CC3(O)C2C13O
Rotational constants A, B, C (GHz): 2.4315, 1.77574, 1.38811
Dipole moment mu (Debye): 2.262
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 993.9213
Zero-point vibrational energy (Hartree): 0.146627
Internal energy at 0 K (Hartree): -438.995691
Internal energy at 298.15 K (Hartree): -438.987458
Enthalpy at 298.15 K (Hartree): -438.986513
Free energy at 298.15 K (Hartree): -439.027812
Heat capacity at 298.15 K (cal/mol K): 32.653
Atomization energy at 0 K (kcal/mol): -1694.0126287471
Atomization energy at 298.15 K (kcal/mol): -1704.844061596
Atomization enthalpy at 298.15 K (kcal/mol): -1714.9193461
Atomization free energy at 298.15 K (kcal/mol): -1571.035297454