Molecule SMILES: c12[nH]nnn1c(nn2)O
Rotational constants A, B, C (GHz): 3.67429, 1.7858, 1.20173
Dipole moment mu (Debye): 1.2287
Isotropic polarizability alpha (Bohr^3): 57.84
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 892.2946
Zero-point vibrational energy (Hartree): 0.068224
Internal energy at 0 K (Hartree): -480.989613
Internal energy at 298.15 K (Hartree): -480.983306
Enthalpy at 298.15 K (Hartree): -480.982362
Free energy at 298.15 K (Hartree): -481.020245
Heat capacity at 298.15 K (cal/mol K): 23.787
Atomization energy at 0 K (kcal/mol): -1084.196245002
Atomization energy at 298.15 K (kcal/mol): -1090.013880941
Atomization enthalpy at 298.15 K (kcal/mol): -1095.938820919
Atomization free energy at 298.15 K (kcal/mol): -1005.798408087