Molecule SMILES: COC12C3C1N1CC2C31
Rotational constants A, B, C (GHz): 3.41474, 1.63478, 1.43546
Dipole moment mu (Debye): 1.4311
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 957.0901
Zero-point vibrational energy (Hartree): 0.148321
Internal energy at 0 K (Hartree): -401.831541
Internal energy at 298.15 K (Hartree): -401.82444
Enthalpy at 298.15 K (Hartree): -401.823496
Free energy at 298.15 K (Hartree): -401.863084
Heat capacity at 298.15 K (cal/mol K): 28.358
Atomization energy at 0 K (kcal/mol): -1727.6828791601
Atomization energy at 298.15 K (kcal/mol): -1739.2252797061
Atomization enthalpy at 298.15 K (kcal/mol): -1749.301191719
Atomization free energy at 298.15 K (kcal/mol): -1604.598871337