Molecule SMILES: OC1CC2NC11COC21
Rotational constants A, B, C (GHz): 2.64028, 1.82826, 1.50627
Dipole moment mu (Debye): 2.3743
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 933.0044
Zero-point vibrational energy (Hartree): 0.149231
Internal energy at 0 K (Hartree): -438.943911
Internal energy at 298.15 K (Hartree): -438.93695
Enthalpy at 298.15 K (Hartree): -438.936006
Free energy at 298.15 K (Hartree): -438.974872
Heat capacity at 298.15 K (cal/mol K): 29.152
Atomization energy at 0 K (kcal/mol): -1661.5202127271
Atomization energy at 298.15 K (kcal/mol): -1673.149837024
Atomization enthalpy at 298.15 K (kcal/mol): -1683.225749037
Atomization free energy at 298.15 K (kcal/mol): -1537.8149709941