Molecule SMILES: CCn1c(c(nn1)C)O
Rotational constants A, B, C (GHz): 3.07201, 1.2818, 0.98449
Dipole moment mu (Debye): 4.3743
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1234.9613
Zero-point vibrational energy (Hartree): 0.146893
Internal energy at 0 K (Hartree): -435.275697
Internal energy at 298.15 K (Hartree): -435.266107
Enthalpy at 298.15 K (Hartree): -435.265163
Free energy at 298.15 K (Hartree): -435.31113
Heat capacity at 298.15 K (cal/mol K): 33.503
Atomization energy at 0 K (kcal/mol): -1708.843803962
Atomization energy at 298.15 K (kcal/mol): -1718.823079589
Atomization enthalpy at 298.15 K (kcal/mol): -1728.898991602
Atomization free energy at 298.15 K (kcal/mol): -1587.584592311