Molecule SMILES: N=C1CC23CC(N2)C3O1
Rotational constants A, B, C (GHz): 4.15558, 1.45436, 1.32893
Dipole moment mu (Debye): 4.0048
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 978.6698
Zero-point vibrational energy (Hartree): 0.138714
Internal energy at 0 K (Hartree): -417.93059
Internal energy at 298.15 K (Hartree): -417.924088
Enthalpy at 298.15 K (Hartree): -417.923144
Free energy at 298.15 K (Hartree): -417.961346
Heat capacity at 298.15 K (cal/mol K): 27.062
Atomization energy at 0 K (kcal/mol): -1641.232846757
Atomization energy at 298.15 K (kcal/mol): -1652.261944941
Atomization enthalpy at 298.15 K (kcal/mol): -1661.744860949
Atomization free energy at 298.15 K (kcal/mol): -1524.032363318