Molecule SMILES: C1NC1C12CC(CC1)O2
Rotational constants A, B, C (GHz): 3.66985, 1.25749, 1.191
Dipole moment mu (Debye): 1.0829
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1124.7752
Zero-point vibrational energy (Hartree): 0.173327
Internal energy at 0 K (Hartree): -403.101
Internal energy at 298.15 K (Hartree): -403.093414
Enthalpy at 298.15 K (Hartree): -403.09247
Free energy at 298.15 K (Hartree): -403.133584
Heat capacity at 298.15 K (cal/mol K): 30.298
Atomization energy at 0 K (kcal/mol): -1896.428206877
Atomization energy at 298.15 K (kcal/mol): -1909.4433710461
Atomization enthalpy at 298.15 K (kcal/mol): -1920.705275069
Atomization free energy at 298.15 K (kcal/mol): -1760.626474151