Molecule SMILES: NC1=NC23CC2(CC3)O1
Rotational constants A, B, C (GHz): 3.70732, 1.47911, 1.41108
Dipole moment mu (Debye): 1.6987
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 973.5787
Zero-point vibrational energy (Hartree): 0.137905
Internal energy at 0 K (Hartree): -417.975182
Internal energy at 298.15 K (Hartree): -417.968062
Enthalpy at 298.15 K (Hartree): -417.967118
Free energy at 298.15 K (Hartree): -418.006201
Heat capacity at 298.15 K (cal/mol K): 29.403
Atomization energy at 0 K (kcal/mol): -1669.214728085
Atomization energy at 298.15 K (kcal/mol): -1679.856025707
Atomization enthalpy at 298.15 K (kcal/mol): -1689.338941715
Atomization free energy at 298.15 K (kcal/mol): -1552.179279513