Molecule SMILES: C1NC23COC2CC=C13
Rotational constants A, B, C (GHz): 2.69303, 1.95764, 1.35091
Dipole moment mu (Debye): 1.6709
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 965.1474
Zero-point vibrational energy (Hartree): 0.149819
Internal energy at 0 K (Hartree): -401.888689
Internal energy at 298.15 K (Hartree): -401.881721
Enthalpy at 298.15 K (Hartree): -401.880777
Free energy at 298.15 K (Hartree): -401.919876
Heat capacity at 298.15 K (cal/mol K): 28.183
Atomization energy at 0 K (kcal/mol): -1763.543763492
Atomization energy at 298.15 K (kcal/mol): -1775.1696227351
Atomization enthalpy at 298.15 K (kcal/mol): -1785.245534748
Atomization free energy at 298.15 K (kcal/mol): -1640.236362465