Molecule SMILES: CCn1c(c(nn1)N)O
Rotational constants A, B, C (GHz): 3.08437, 1.29904, 0.9931
Dipole moment mu (Debye): 3.1085
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1198.8719
Zero-point vibrational energy (Hartree): 0.136832
Internal energy at 0 K (Hartree): -451.323741
Internal energy at 298.15 K (Hartree): -451.314716
Enthalpy at 298.15 K (Hartree): -451.313772
Free energy at 298.15 K (Hartree): -451.358082
Heat capacity at 298.15 K (cal/mol K): 32.501
Atomization energy at 0 K (kcal/mol): -1590.387675014
Atomization energy at 298.15 K (kcal/mol): -1599.832312973
Atomization enthalpy at 298.15 K (kcal/mol): -1609.315228981
Atomization free energy at 298.15 K (kcal/mol): -1474.820597502