Molecule SMILES: CCC1CN2C=CC=C12
Rotational constants A, B, C (GHz): 3.42145, 1.23451, 0.9654
Dipole moment mu (Debye): 2.0188
Isotropic polarizability alpha (Bohr^3): 87.12
HOMO energy (Hartree): -0.1955
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1262.0584
Zero-point vibrational energy (Hartree): 0.17276
Internal energy at 0 K (Hartree): -366.021772
Internal energy at 298.15 K (Hartree): -366.013422
Enthalpy at 298.15 K (Hartree): -366.012477
Free energy at 298.15 K (Hartree): -366.055299
Heat capacity at 298.15 K (cal/mol K): 31.607
Atomization energy at 0 K (kcal/mol): -1983.387776588
Atomization energy at 298.15 K (kcal/mol): -1995.92415139
Atomization enthalpy at 298.15 K (kcal/mol): -2007.185427904
Atomization free energy at 298.15 K (kcal/mol): -1848.433808521