Molecule SMILES: CCC12NC1CC21CC1
Rotational constants A, B, C (GHz): 2.10343, 1.64506, 1.21712
Dipole moment mu (Debye): 1.7382
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1160.4015
Zero-point vibrational energy (Hartree): 0.194238
Internal energy at 0 K (Hartree): -367.156581
Internal energy at 298.15 K (Hartree): -367.147666
Enthalpy at 298.15 K (Hartree): -367.146721
Free energy at 298.15 K (Hartree): -367.189923
Heat capacity at 298.15 K (cal/mol K): 34.897
Atomization energy at 0 K (kcal/mol): -2067.639017455
Atomization energy at 298.15 K (kcal/mol): -2081.5979551601
Atomization enthalpy at 298.15 K (kcal/mol): -2094.045223684
Atomization free energy at 298.15 K (kcal/mol): -1919.197998451