Molecule SMILES: C1C2C1C13NC21CC=C3
Rotational constants A, B, C (GHz): 3.81418, 1.63328, 1.52172
Dipole moment mu (Debye): 1.7422
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.1911
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 927.21
Zero-point vibrational energy (Hartree): 0.149766
Internal energy at 0 K (Hartree): -364.720822
Internal energy at 298.15 K (Hartree): -364.714302
Enthalpy at 298.15 K (Hartree): -364.713358
Free energy at 298.15 K (Hartree): -364.751128
Heat capacity at 298.15 K (cal/mol K): 28.19
Atomization energy at 0 K (kcal/mol): -1794.881562952
Atomization energy at 298.15 K (kcal/mol): -1806.789173736
Atomization enthalpy at 298.15 K (kcal/mol): -1816.865085749
Atomization free energy at 298.15 K (kcal/mol): -1671.277350168