Molecule SMILES: c1cc(oc1)NC2CC2
Rotational constants A, B, C (GHz): 4.82293, 0.99403, 0.90692
Dipole moment mu (Debye): 1.5887
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.1751
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1312.2754
Zero-point vibrational energy (Hartree): 0.148428
Internal energy at 0 K (Hartree): -401.948999
Internal energy at 298.15 K (Hartree): -401.940702
Enthalpy at 298.15 K (Hartree): -401.939758
Free energy at 298.15 K (Hartree): -401.983246
Heat capacity at 298.15 K (cal/mol K): 31.142
Atomization energy at 0 K (kcal/mol): -1801.3888312821
Atomization energy at 298.15 K (kcal/mol): -1812.180731064
Atomization enthalpy at 298.15 K (kcal/mol): -1822.256643077
Atomization free energy at 298.15 K (kcal/mol): -1680.001607795