Molecule SMILES: N=C1OC2CCC3C2N13
Rotational constants A, B, C (GHz): 2.92835, 1.85235, 1.65849
Dipole moment mu (Debye): 4.3509
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 883.6311
Zero-point vibrational energy (Hartree): 0.139791
Internal energy at 0 K (Hartree): -418.012304
Internal energy at 298.15 K (Hartree): -418.005915
Enthalpy at 298.15 K (Hartree): -418.004971
Free energy at 298.15 K (Hartree): -418.043053
Heat capacity at 298.15 K (cal/mol K): 26.208
Atomization energy at 0 K (kcal/mol): -1692.509117183
Atomization energy at 298.15 K (kcal/mol): -1703.609123884
Atomization enthalpy at 298.15 K (kcal/mol): -1713.092039892
Atomization free energy at 298.15 K (kcal/mol): -1575.304241181