Molecule SMILES: COC1C2N3CC3C12O
Rotational constants A, B, C (GHz): 2.47796, 1.55819, 1.16943
Dipole moment mu (Debye): 2.2849
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1098.1041
Zero-point vibrational energy (Hartree): 0.145753
Internal energy at 0 K (Hartree): -438.964182
Internal energy at 298.15 K (Hartree): -438.955606
Enthalpy at 298.15 K (Hartree): -438.954661
Free energy at 298.15 K (Hartree): -438.997314
Heat capacity at 298.15 K (cal/mol K): 32.441
Atomization energy at 0 K (kcal/mol): -1674.240447666
Atomization energy at 298.15 K (kcal/mol): -1684.8566449281
Atomization enthalpy at 298.15 K (kcal/mol): -1694.931929432
Atomization free energy at 298.15 K (kcal/mol): -1551.897527972