Molecule SMILES: c1cc(oc1C2CC2)N
Rotational constants A, B, C (GHz): 3.70256, 1.12877, 0.92982
Dipole moment mu (Debye): 1.3697
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.1725
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1274.9538
Zero-point vibrational energy (Hartree): 0.148789
Internal energy at 0 K (Hartree): -401.965825
Internal energy at 298.15 K (Hartree): -401.957494
Enthalpy at 298.15 K (Hartree): -401.95655
Free energy at 298.15 K (Hartree): -401.999092
Heat capacity at 298.15 K (cal/mol K): 31.771
Atomization energy at 0 K (kcal/mol): -1811.947297716
Atomization energy at 298.15 K (kcal/mol): -1822.717862192
Atomization enthalpy at 298.15 K (kcal/mol): -1832.793774205
Atomization free energy at 298.15 K (kcal/mol): -1689.945115409