Molecule SMILES: NC1=NC23CC(C2)C3O1
Rotational constants A, B, C (GHz): 4.4158, 1.42137, 1.31157
Dipole moment mu (Debye): 1.5196
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0429
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 988.6788
Zero-point vibrational energy (Hartree): 0.138811
Internal energy at 0 K (Hartree): -417.944266
Internal energy at 298.15 K (Hartree): -417.937628
Enthalpy at 298.15 K (Hartree): -417.936684
Free energy at 298.15 K (Hartree): -417.97484
Heat capacity at 298.15 K (cal/mol K): 28.074
Atomization energy at 0 K (kcal/mol): -1649.814659841
Atomization energy at 298.15 K (kcal/mol): -1660.7584168011
Atomization enthalpy at 298.15 K (kcal/mol): -1670.241332809
Atomization free energy at 298.15 K (kcal/mol): -1532.499969764