Molecule SMILES: c1c(c[nH]c1O)N2CC2
Rotational constants A, B, C (GHz): 4.97913, 0.99158, 0.86103
Dipole moment mu (Debye): 1.3891
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.1718
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1308.6856
Zero-point vibrational energy (Hartree): 0.136553
Internal energy at 0 K (Hartree): -418.000352
Internal energy at 298.15 K (Hartree): -417.99194
Enthalpy at 298.15 K (Hartree): -417.990996
Free energy at 298.15 K (Hartree): -418.033564
Heat capacity at 298.15 K (cal/mol K): 31.779
Atomization energy at 0 K (kcal/mol): -1685.0091296151
Atomization energy at 298.15 K (kcal/mol): -1694.839685609
Atomization enthalpy at 298.15 K (kcal/mol): -1704.322601617
Atomization free energy at 298.15 K (kcal/mol): -1569.34980828