Molecule SMILES: c1c2n(c(c1O)N)CC2
Rotational constants A, B, C (GHz): 3.12791, 1.47928, 1.02755
Dipole moment mu (Debye): 0.969
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.1706
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1126.1238
Zero-point vibrational energy (Hartree): 0.137109
Internal energy at 0 K (Hartree): -417.994702
Internal energy at 298.15 K (Hartree): -417.985985
Enthalpy at 298.15 K (Hartree): -417.985041
Free energy at 298.15 K (Hartree): -418.028835
Heat capacity at 298.15 K (cal/mol K): 31.647
Atomization energy at 0 K (kcal/mol): -1681.4637037651
Atomization energy at 298.15 K (kcal/mol): -1691.102869514
Atomization enthalpy at 298.15 K (kcal/mol): -1700.585785522
Atomization free energy at 298.15 K (kcal/mol): -1566.382318219