Molecule SMILES: CC1C2C3N1C(C)C23C
Rotational constants A, B, C (GHz): 2.59096, 1.57367, 1.19928
Dipole moment mu (Debye): 1.6744
Isotropic polarizability alpha (Bohr^3): 86.11
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1152.6329
Zero-point vibrational energy (Hartree): 0.193592
Internal energy at 0 K (Hartree): -367.151175
Internal energy at 298.15 K (Hartree): -367.142266
Enthalpy at 298.15 K (Hartree): -367.141322
Free energy at 298.15 K (Hartree): -367.183952
Heat capacity at 298.15 K (cal/mol K): 35.126
Atomization energy at 0 K (kcal/mol): -2064.246703801
Atomization energy at 298.15 K (kcal/mol): -2078.2094065601
Atomization enthalpy at 298.15 K (kcal/mol): -2090.657302593
Atomization free energy at 298.15 K (kcal/mol): -1915.451142212