Molecule SMILES: CCC1C2C3CC3N12
Rotational constants A, B, C (GHz): 4.46625, 1.49705, 1.34534
Dipole moment mu (Debye): 1.5145
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 997.0095
Zero-point vibrational energy (Hartree): 0.166031
Internal energy at 0 K (Hartree): -327.826999
Internal energy at 298.15 K (Hartree): -327.81957
Enthalpy at 298.15 K (Hartree): -327.818626
Free energy at 298.15 K (Hartree): -327.858805
Heat capacity at 298.15 K (cal/mol K): 29.17
Atomization energy at 0 K (kcal/mol): -1765.014017079
Atomization energy at 298.15 K (kcal/mol): -1777.2391474171
Atomization enthalpy at 298.15 K (kcal/mol): -1787.908682944
Atomization free energy at 298.15 K (kcal/mol): -1638.1072244281