Molecule SMILES: C1OC23C1N1C2CCC31
Rotational constants A, B, C (GHz): 3.88931, 1.55984, 1.48097
Dipole moment mu (Debye): 0.4801
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 944.3806
Zero-point vibrational energy (Hartree): 0.149349
Internal energy at 0 K (Hartree): -401.792493
Internal energy at 298.15 K (Hartree): -401.78601
Enthalpy at 298.15 K (Hartree): -401.785065
Free energy at 298.15 K (Hartree): -401.82294
Heat capacity at 298.15 K (cal/mol K): 27.461
Atomization energy at 0 K (kcal/mol): -1703.179907728
Atomization energy at 298.15 K (kcal/mol): -1715.110108836
Atomization enthalpy at 298.15 K (kcal/mol): -1725.18539334
Atomization free energy at 298.15 K (kcal/mol): -1579.4081500411