Molecule SMILES: N=C1CC23CC2(CN3)O1
Rotational constants A, B, C (GHz): 3.60352, 1.4672, 1.38854
Dipole moment mu (Debye): 1.463
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 974.9366
Zero-point vibrational energy (Hartree): 0.13785
Internal energy at 0 K (Hartree): -417.953657
Internal energy at 298.15 K (Hartree): -417.946658
Enthalpy at 298.15 K (Hartree): -417.945714
Free energy at 298.15 K (Hartree): -417.984999
Heat capacity at 298.15 K (cal/mol K): 28.486
Atomization energy at 0 K (kcal/mol): -1655.7075968601
Atomization energy at 298.15 K (kcal/mol): -1666.4248230711
Atomization enthalpy at 298.15 K (kcal/mol): -1675.907739079
Atomization free energy at 298.15 K (kcal/mol): -1538.8748336951