Molecule SMILES: CCn1c(c(cn1)N)O
Rotational constants A, B, C (GHz): 3.07598, 1.26437, 0.97285
Dipole moment mu (Debye): 1.8864
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1234.9638
Zero-point vibrational energy (Hartree): 0.149117
Internal energy at 0 K (Hartree): -435.282884
Internal energy at 298.15 K (Hartree): -435.273814
Enthalpy at 298.15 K (Hartree): -435.27287
Free energy at 298.15 K (Hartree): -435.317189
Heat capacity at 298.15 K (cal/mol K): 33.282
Atomization energy at 0 K (kcal/mol): -1713.353711145
Atomization energy at 298.15 K (kcal/mol): -1723.659291452
Atomization enthalpy at 298.15 K (kcal/mol): -1733.735203465
Atomization free energy at 298.15 K (kcal/mol): -1591.386669342