Molecule SMILES: c1c(nnn1CCO)N
Rotational constants A, B, C (GHz): 5.35718, 0.78394, 0.729
Dipole moment mu (Debye): 2.6516
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1525.9997
Zero-point vibrational energy (Hartree): 0.137162
Internal energy at 0 K (Hartree): -451.312829
Internal energy at 298.15 K (Hartree): -451.303866
Enthalpy at 298.15 K (Hartree): -451.302922
Free energy at 298.15 K (Hartree): -451.347511
Heat capacity at 298.15 K (cal/mol K): 32.065
Atomization energy at 0 K (kcal/mol): -1583.540296806
Atomization energy at 298.15 K (kcal/mol): -1593.0238403231
Atomization enthalpy at 298.15 K (kcal/mol): -1602.506756331
Atomization free energy at 298.15 K (kcal/mol): -1468.187199863