Molecule SMILES: CC12CC=CC1C1NC21
Rotational constants A, B, C (GHz): 2.26435, 2.05567, 1.5466
Dipole moment mu (Debye): 1.5454
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 969.3038
Zero-point vibrational energy (Hartree): 0.172595
Internal energy at 0 K (Hartree): -365.977436
Internal energy at 298.15 K (Hartree): -365.969976
Enthalpy at 298.15 K (Hartree): -365.969032
Free energy at 298.15 K (Hartree): -366.008748
Heat capacity at 298.15 K (cal/mol K): 30.972
Atomization energy at 0 K (kcal/mol): -1955.5665375641
Atomization energy at 298.15 K (kcal/mol): -1968.6613953761
Atomization enthalpy at 298.15 K (kcal/mol): -1979.923299399
Atomization free energy at 298.15 K (kcal/mol): -1819.2226370621