Molecule SMILES: CC12CCC1C1CN1C2
Rotational constants A, B, C (GHz): 2.60905, 1.74084, 1.38208
Dipole moment mu (Debye): 1.5451
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1043.1148
Zero-point vibrational energy (Hartree): 0.196605
Internal energy at 0 K (Hartree): -367.185995
Internal energy at 298.15 K (Hartree): -367.178241
Enthalpy at 298.15 K (Hartree): -367.177297
Free energy at 298.15 K (Hartree): -367.217654
Heat capacity at 298.15 K (cal/mol K): 32.236
Atomization energy at 0 K (kcal/mol): -2086.0965671811
Atomization energy at 298.15 K (kcal/mol): -2100.7840428351
Atomization enthalpy at 298.15 K (kcal/mol): -2113.231938868
Atomization free energy at 298.15 K (kcal/mol): -1936.5994505301