Molecule SMILES: c1cnn2c1OCC2
Rotational constants A, B, C (GHz): 4.93449, 2.20728, 1.56082
Dipole moment mu (Debye): 2.7211
Isotropic polarizability alpha (Bohr^3): 62.94
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 766.294
Zero-point vibrational energy (Hartree): 0.11118
Internal energy at 0 K (Hartree): -378.732373
Internal energy at 298.15 K (Hartree): -378.726454
Enthalpy at 298.15 K (Hartree): -378.72551
Free energy at 298.15 K (Hartree): -378.762577
Heat capacity at 298.15 K (cal/mol K): 22.269
Atomization energy at 0 K (kcal/mol): -1421.040566166
Atomization energy at 298.15 K (kcal/mol): -1429.769216356
Atomization enthalpy at 298.15 K (kcal/mol): -1437.473771858
Atomization free energy at 298.15 K (kcal/mol): -1325.9917779361