Molecule SMILES: CCc1c(c(no1)N)C
Rotational constants A, B, C (GHz): 2.94528, 1.21408, 0.92035
Dipole moment mu (Debye): 3.3161
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1307.5751
Zero-point vibrational energy (Hartree): 0.15895
Internal energy at 0 K (Hartree): -419.223352
Internal energy at 298.15 K (Hartree): -419.213758
Enthalpy at 298.15 K (Hartree): -419.212814
Free energy at 298.15 K (Hartree): -419.258206
Heat capacity at 298.15 K (cal/mol K): 34.759
Atomization energy at 0 K (kcal/mol): -1824.601016701
Atomization energy at 298.15 K (kcal/mol): -1835.466962545
Atomization enthalpy at 298.15 K (kcal/mol): -1846.135870563
Atomization free energy at 298.15 K (kcal/mol): -1696.6011033721