Molecule SMILES: CC12CC(C)(O)CC1N2
Rotational constants A, B, C (GHz): 2.9503, 1.29436, 1.20022
Dipole moment mu (Debye): 2.7507
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1176.3156
Zero-point vibrational energy (Hartree): 0.194304
Internal energy at 0 K (Hartree): -404.352964
Internal energy at 298.15 K (Hartree): -404.343959
Enthalpy at 298.15 K (Hartree): -404.343015
Free energy at 298.15 K (Hartree): -404.385661
Heat capacity at 298.15 K (cal/mol K): 36.267
Atomization energy at 0 K (kcal/mol): -2054.1952646391
Atomization energy at 298.15 K (kcal/mol): -2068.0970990251
Atomization enthalpy at 298.15 K (kcal/mol): -2080.544995058
Atomization free energy at 298.15 K (kcal/mol): -1905.0934786581