Molecule SMILES: c1c2c(c(o1)O)NCC2
Rotational constants A, B, C (GHz): 3.25297, 1.52714, 1.06348
Dipole moment mu (Debye): 1.142
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.1801
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1075.9048
Zero-point vibrational energy (Hartree): 0.12661
Internal energy at 0 K (Hartree): -437.897576
Internal energy at 298.15 K (Hartree): -437.890111
Enthalpy at 298.15 K (Hartree): -437.889166
Free energy at 298.15 K (Hartree): -437.929391
Heat capacity at 298.15 K (cal/mol K): 28.815
Atomization energy at 0 K (kcal/mol): -1632.7872031261
Atomization energy at 298.15 K (kcal/mol): -1642.3234573991
Atomization enthalpy at 298.15 K (kcal/mol): -1651.212749893
Atomization free energy at 298.15 K (kcal/mol): -1522.9888158511