Molecule SMILES: C1C2OC3CC4C3N4C12
Rotational constants A, B, C (GHz): 2.90126, 2.03469, 1.69196
Dipole moment mu (Debye): 0.6741
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 866.9342
Zero-point vibrational energy (Hartree): 0.150448
Internal energy at 0 K (Hartree): -401.8707
Internal energy at 298.15 K (Hartree): -401.864389
Enthalpy at 298.15 K (Hartree): -401.863445
Free energy at 298.15 K (Hartree): -401.90096
Heat capacity at 298.15 K (cal/mol K): 27.116
Atomization energy at 0 K (kcal/mol): -1752.2555040911
Atomization energy at 298.15 K (kcal/mol): -1764.2936367471
Atomization enthalpy at 298.15 K (kcal/mol): -1774.36954876
Atomization free energy at 298.15 K (kcal/mol): -1628.366402221