Molecule SMILES: CC1C2N3CC3CC12C
Rotational constants A, B, C (GHz): 2.3247, 1.71306, 1.33304
Dipole moment mu (Debye): 1.6176
Isotropic polarizability alpha (Bohr^3): 85.0
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1091.1176
Zero-point vibrational energy (Hartree): 0.195481
Internal energy at 0 K (Hartree): -367.172964
Internal energy at 298.15 K (Hartree): -367.164562
Enthalpy at 298.15 K (Hartree): -367.163618
Free energy at 298.15 K (Hartree): -367.205227
Heat capacity at 298.15 K (cal/mol K): 33.934
Atomization energy at 0 K (kcal/mol): -2077.919497402
Atomization energy at 298.15 K (kcal/mol): -2092.200347224
Atomization enthalpy at 298.15 K (kcal/mol): -2104.648243257
Atomization free energy at 298.15 K (kcal/mol): -1928.801396187