Molecule SMILES: C1C2C3C(N12)C31CCO1
Rotational constants A, B, C (GHz): 5.08272, 1.20088, 1.14576
Dipole moment mu (Debye): 1.1216
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1103.7302
Zero-point vibrational energy (Hartree): 0.148529
Internal energy at 0 K (Hartree): -401.85187
Internal energy at 298.15 K (Hartree): -401.844678
Enthalpy at 298.15 K (Hartree): -401.843734
Free energy at 298.15 K (Hartree): -401.883688
Heat capacity at 298.15 K (cal/mol K): 28.448
Atomization energy at 0 K (kcal/mol): -1740.4395096211
Atomization energy at 298.15 K (kcal/mol): -1751.924806848
Atomization enthalpy at 298.15 K (kcal/mol): -1762.000718861
Atomization free energy at 298.15 K (kcal/mol): -1617.528066773