Molecule SMILES: COC1CN2CC12
Rotational constants A, B, C (GHz): 6.43039, 1.94104, 1.76672
Dipole moment mu (Debye): 1.6101
Isotropic polarizability alpha (Bohr^3): 60.57
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 756.1055
Zero-point vibrational energy (Hartree): 0.137081
Internal energy at 0 K (Hartree): -325.712603
Internal energy at 298.15 K (Hartree): -325.705857
Enthalpy at 298.15 K (Hartree): -325.704912
Free energy at 298.15 K (Hartree): -325.743374
Heat capacity at 298.15 K (cal/mol K): 24.728
Atomization energy at 0 K (kcal/mol): -1460.744315614
Atomization energy at 298.15 K (kcal/mol): -1470.731121349
Atomization enthalpy at 298.15 K (kcal/mol): -1479.621668861
Atomization free energy at 298.15 K (kcal/mol): -1355.430107653