Molecule SMILES: CC1C2C3N1CC23C
Rotational constants A, B, C (GHz): 4.83383, 1.70728, 1.5115
Dipole moment mu (Debye): 1.7362
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 915.9367
Zero-point vibrational energy (Hartree): 0.165872
Internal energy at 0 K (Hartree): -327.859253
Internal energy at 298.15 K (Hartree): -327.851918
Enthalpy at 298.15 K (Hartree): -327.850974
Free energy at 298.15 K (Hartree): -327.890191
Heat capacity at 298.15 K (cal/mol K): 29.211
Atomization energy at 0 K (kcal/mol): -1785.2536923651
Atomization energy at 298.15 K (kcal/mol): -1797.5378085491
Atomization enthalpy at 298.15 K (kcal/mol): -1808.207344076
Atomization free energy at 298.15 K (kcal/mol): -1657.8022219021