Molecule SMILES: CC12CC3C1C=CCN23
Rotational constants A, B, C (GHz): 2.67949, 1.75414, 1.65261
Dipole moment mu (Debye): 1.052
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 960.7968
Zero-point vibrational energy (Hartree): 0.172589
Internal energy at 0 K (Hartree): -365.959895
Internal energy at 298.15 K (Hartree): -365.952534
Enthalpy at 298.15 K (Hartree): -365.95159
Free energy at 298.15 K (Hartree): -365.991104
Heat capacity at 298.15 K (cal/mol K): 30.614
Atomization energy at 0 K (kcal/mol): -1944.5594021951
Atomization energy at 298.15 K (kcal/mol): -1957.7163833981
Atomization enthalpy at 298.15 K (kcal/mol): -1968.978287421
Atomization free energy at 298.15 K (kcal/mol): -1808.1508682661