Molecule SMILES: CCc1c(oc(n1)C)N
Rotational constants A, B, C (GHz): 2.36212, 1.32896, 0.89815
Dipole moment mu (Debye): 2.1672
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.1904
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1336.8434
Zero-point vibrational energy (Hartree): 0.158815
Internal energy at 0 K (Hartree): -419.258251
Internal energy at 298.15 K (Hartree): -419.248504
Enthalpy at 298.15 K (Hartree): -419.247559
Free energy at 298.15 K (Hartree): -419.293315
Heat capacity at 298.15 K (cal/mol K): 34.826
Atomization energy at 0 K (kcal/mol): -1846.500453292
Atomization energy at 298.15 K (kcal/mol): -1857.2703902591
Atomization enthalpy at 298.15 K (kcal/mol): -1867.9386707681
Atomization free energy at 298.15 K (kcal/mol): -1718.6323168531