Molecule SMILES: CC12CC(CCO)C1N2
Rotational constants A, B, C (GHz): 4.80538, 0.74791, 0.7093
Dipole moment mu (Debye): 2.6788
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1657.8973
Zero-point vibrational energy (Hartree): 0.1937
Internal energy at 0 K (Hartree): -404.307245
Internal energy at 298.15 K (Hartree): -404.29755
Enthalpy at 298.15 K (Hartree): -404.296606
Free energy at 298.15 K (Hartree): -404.342077
Heat capacity at 298.15 K (cal/mol K): 36.111
Atomization energy at 0 K (kcal/mol): -2025.5061806681
Atomization energy at 298.15 K (kcal/mol): -2038.9750338441
Atomization enthalpy at 298.15 K (kcal/mol): -2051.422929877
Atomization free energy at 298.15 K (kcal/mol): -1877.7441264021