Molecule SMILES: COC1CN2CC12C
Rotational constants A, B, C (GHz): 3.56137, 1.59902, 1.3561
Dipole moment mu (Debye): 1.5679
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 999.2207
Zero-point vibrational energy (Hartree): 0.164559
Internal energy at 0 K (Hartree): -365.010151
Internal energy at 298.15 K (Hartree): -365.001785
Enthalpy at 298.15 K (Hartree): -365.000841
Free energy at 298.15 K (Hartree): -365.042855
Heat capacity at 298.15 K (cal/mol K): 30.871
Atomization energy at 0 K (kcal/mol): -1743.267692684
Atomization energy at 298.15 K (kcal/mol): -1754.90421958
Atomization enthalpy at 298.15 K (kcal/mol): -1765.573755107
Atomization free energy at 298.15 K (kcal/mol): -1616.668379443