Molecule SMILES: CC(C)c1cocc1N
Rotational constants A, B, C (GHz): 2.45363, 1.3789, 0.97717
Dipole moment mu (Debye): 1.7852
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.1937
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1256.6625
Zero-point vibrational energy (Hartree): 0.171247
Internal energy at 0 K (Hartree): -403.178013
Internal energy at 298.15 K (Hartree): -403.168719
Enthalpy at 298.15 K (Hartree): -403.167775
Free energy at 298.15 K (Hartree): -403.211797
Heat capacity at 298.15 K (cal/mol K): 35.379
Atomization energy at 0 K (kcal/mol): -1944.7545574941
Atomization energy at 298.15 K (kcal/mol): -1956.6979362911
Atomization enthalpy at 298.15 K (kcal/mol): -1967.959840314
Atomization free energy at 298.15 K (kcal/mol): -1809.705835568