Molecule SMILES: CN1C2C3C2(C)CC13C
Rotational constants A, B, C (GHz): 2.63174, 1.54848, 1.28292
Dipole moment mu (Debye): 0.7738
Isotropic polarizability alpha (Bohr^3): 86.71
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1125.9644
Zero-point vibrational energy (Hartree): 0.192935
Internal energy at 0 K (Hartree): -367.156853
Internal energy at 298.15 K (Hartree): -367.147847
Enthalpy at 298.15 K (Hartree): -367.146903
Free energy at 298.15 K (Hartree): -367.189647
Heat capacity at 298.15 K (cal/mol K): 35.61
Atomization energy at 0 K (kcal/mol): -2067.809699903
Atomization energy at 298.15 K (kcal/mol): -2081.7115342891
Atomization enthalpy at 298.15 K (kcal/mol): -2094.159430322
Atomization free energy at 298.15 K (kcal/mol): -1919.024805967