Molecule SMILES: C1CC23NC12CCC=C3
Rotational constants A, B, C (GHz): 2.80507, 1.72127, 1.41898
Dipole moment mu (Debye): 2.0726
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1004.2225
Zero-point vibrational energy (Hartree): 0.173975
Internal energy at 0 K (Hartree): -365.980997
Internal energy at 298.15 K (Hartree): -365.973625
Enthalpy at 298.15 K (Hartree): -365.972681
Free energy at 298.15 K (Hartree): -366.012613
Heat capacity at 298.15 K (cal/mol K): 30.284
Atomization energy at 0 K (kcal/mol): -1957.801097113
Atomization energy at 298.15 K (kcal/mol): -1970.9511757171
Atomization enthalpy at 298.15 K (kcal/mol): -1982.21307974
Atomization free energy at 298.15 K (kcal/mol): -1821.647959347