Molecule SMILES: CC1C2N1C1(C)CC21C
Rotational constants A, B, C (GHz): 2.70998, 1.34478, 1.10774
Dipole moment mu (Debye): 1.3201
Isotropic polarizability alpha (Bohr^3): 87.41
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1237.4621
Zero-point vibrational energy (Hartree): 0.192358
Internal energy at 0 K (Hartree): -367.145028
Internal energy at 298.15 K (Hartree): -367.135652
Enthalpy at 298.15 K (Hartree): -367.134708
Free energy at 298.15 K (Hartree): -367.178283
Heat capacity at 298.15 K (cal/mol K): 36.565
Atomization energy at 0 K (kcal/mol): -2060.389405978
Atomization energy at 298.15 K (kcal/mol): -2074.059062034
Atomization enthalpy at 298.15 K (kcal/mol): -2086.506958067
Atomization free energy at 298.15 K (kcal/mol): -1911.893793691