Molecule SMILES: CN1CCOC2(C)CC12
Rotational constants A, B, C (GHz): 2.52416, 1.51013, 1.1569
Dipole moment mu (Debye): 1.2843
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1172.6852
Zero-point vibrational energy (Hartree): 0.194005
Internal energy at 0 K (Hartree): -404.323445
Internal energy at 298.15 K (Hartree): -404.31444
Enthalpy at 298.15 K (Hartree): -404.313496
Free energy at 298.15 K (Hartree): -404.356735
Heat capacity at 298.15 K (cal/mol K): 35.068
Atomization energy at 0 K (kcal/mol): -2035.671826468
Atomization energy at 298.15 K (kcal/mol): -2049.573660854
Atomization enthalpy at 298.15 K (kcal/mol): -2062.021556887
Atomization free energy at 298.15 K (kcal/mol): -1886.942153324