Molecule SMILES: CC12CN(C1)C2(C)CO
Rotational constants A, B, C (GHz): 2.47498, 1.36235, 1.31391
Dipole moment mu (Debye): 2.8394
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1144.769
Zero-point vibrational energy (Hartree): 0.193887
Internal energy at 0 K (Hartree): -404.264754
Internal energy at 298.15 K (Hartree): -404.255461
Enthalpy at 298.15 K (Hartree): -404.254517
Free energy at 298.15 K (Hartree): -404.298395
Heat capacity at 298.15 K (cal/mol K): 36.135
Atomization energy at 0 K (kcal/mol): -1998.842695749
Atomization energy at 298.15 K (kcal/mol): -2012.5638075431
Atomization enthalpy at 298.15 K (kcal/mol): -2025.011703576
Atomization free energy at 298.15 K (kcal/mol): -1850.3332782641