Molecule SMILES: CC1N2C3CC2C13O
Rotational constants A, B, C (GHz): 3.34169, 2.2599, 1.70268
Dipole moment mu (Debye): 1.7815
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 815.3242
Zero-point vibrational energy (Hartree): 0.141881
Internal energy at 0 K (Hartree): -363.768899
Internal energy at 298.15 K (Hartree): -363.761791
Enthalpy at 298.15 K (Hartree): -363.760847
Free energy at 298.15 K (Hartree): -363.799683
Heat capacity at 298.15 K (cal/mol K): 28.026
Atomization energy at 0 K (kcal/mol): -1592.22251133
Atomization energy at 298.15 K (kcal/mol): -1602.8713390601
Atomization enthalpy at 298.15 K (kcal/mol): -1612.354882577
Atomization free energy at 298.15 K (kcal/mol): -1477.789342581