Molecule SMILES: c1c2c(n[nH]1)CCOC2
Rotational constants A, B, C (GHz): 3.55209, 1.52521, 1.10772
Dipole moment mu (Debye): 2.2608
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1051.4851
Zero-point vibrational energy (Hartree): 0.14044
Internal energy at 0 K (Hartree): -418.03354
Internal energy at 298.15 K (Hartree): -418.026651
Enthalpy at 298.15 K (Hartree): -418.025707
Free energy at 298.15 K (Hartree): -418.064806
Heat capacity at 298.15 K (cal/mol K): 27.324
Atomization energy at 0 K (kcal/mol): -1705.834898307
Atomization energy at 298.15 K (kcal/mol): -1716.6211505081
Atomization enthalpy at 298.15 K (kcal/mol): -1726.104066516
Atomization free energy at 298.15 K (kcal/mol): -1588.954444458