Molecule SMILES: CC12C3C1N1CC=C2C31
Rotational constants A, B, C (GHz): 3.30979, 1.90071, 1.57581
Dipole moment mu (Debye): 1.1957
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.1577
Electronic spatial extent r2 (Bohr^2): 900.3069
Zero-point vibrational energy (Hartree): 0.147752
Internal energy at 0 K (Hartree): -364.666867
Internal energy at 298.15 K (Hartree): -364.659935
Enthalpy at 298.15 K (Hartree): -364.658991
Free energy at 298.15 K (Hartree): -364.697555
Heat capacity at 298.15 K (cal/mol K): 29.001
Atomization energy at 0 K (kcal/mol): -1761.024314857
Atomization energy at 298.15 K (kcal/mol): -1772.6733919331
Atomization enthalpy at 298.15 K (kcal/mol): -1782.749303946
Atomization free energy at 298.15 K (kcal/mol): -1637.6598105111