Molecule SMILES: c1c[nH]c(c1O)N2CC2
Rotational constants A, B, C (GHz): 2.9781, 1.39027, 1.02413
Dipole moment mu (Debye): 3.8127
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.1787
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1152.1486
Zero-point vibrational energy (Hartree): 0.136795
Internal energy at 0 K (Hartree): -417.997351
Internal energy at 298.15 K (Hartree): -417.989129
Enthalpy at 298.15 K (Hartree): -417.988184
Free energy at 298.15 K (Hartree): -418.030363
Heat capacity at 298.15 K (cal/mol K): 31.35
Atomization energy at 0 K (kcal/mol): -1683.125975106
Atomization energy at 298.15 K (kcal/mol): -1693.0757578101
Atomization enthalpy at 298.15 K (kcal/mol): -1702.558046309
Atomization free energy at 298.15 K (kcal/mol): -1567.341151971