Molecule SMILES: CC1=CC2(C)NC2C1O
Rotational constants A, B, C (GHz): 2.77608, 1.45083, 1.08052
Dipole moment mu (Debye): 2.4586
Isotropic polarizability alpha (Bohr^3): 81
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1175.7698
Zero-point vibrational energy (Hartree): 0.170815
Internal energy at 0 K (Hartree): -403.140899
Internal energy at 298.15 K (Hartree): -403.132048
Enthalpy at 298.15 K (Hartree): -403.131104
Free energy at 298.15 K (Hartree): -403.173848
Heat capacity at 298.15 K (cal/mol K): 34.461
Atomization energy at 0 K (kcal/mol): -1921.465188468
Atomization energy at 298.15 K (kcal/mol): -1933.6865537521
Atomization enthalpy at 298.15 K (kcal/mol): -1944.948457775
Atomization free energy at 298.15 K (kcal/mol): -1785.8924965271