Molecule SMILES: C1CC11C=CC2NC12
Rotational constants A, B, C (GHz): 4.10094, 2.0019, 1.62767
Dipole moment mu (Debye): 1.4807
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 828.51
Zero-point vibrational energy (Hartree): 0.144224
Internal energy at 0 K (Hartree): -326.69004
Internal energy at 298.15 K (Hartree): -326.683606
Enthalpy at 298.15 K (Hartree): -326.682662
Free energy at 298.15 K (Hartree): -326.720275
Heat capacity at 298.15 K (cal/mol K): 26.411
Atomization energy at 0 K (kcal/mol): -1679.4136318621
Atomization energy at 298.15 K (kcal/mol): -1690.4860281671
Atomization enthalpy at 298.15 K (kcal/mol): -1699.969571684
Atomization free energy at 298.15 K (kcal/mol): -1564.8919843441