Molecule SMILES: CC(C)c1ccoc1N
Rotational constants A, B, C (GHz): 2.55592, 1.24296, 1.01965
Dipole moment mu (Debye): 1.5072
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.1801
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1269.2615
Zero-point vibrational energy (Hartree): 0.170567
Internal energy at 0 K (Hartree): -403.183424
Internal energy at 298.15 K (Hartree): -403.173816
Enthalpy at 298.15 K (Hartree): -403.172872
Free energy at 298.15 K (Hartree): -403.218406
Heat capacity at 298.15 K (cal/mol K): 35.641
Atomization energy at 0 K (kcal/mol): -1948.150008693
Atomization energy at 298.15 K (kcal/mol): -1959.896349664
Atomization enthalpy at 298.15 K (kcal/mol): -1971.158253687
Atomization free energy at 298.15 K (kcal/mol): -1813.8530425491