Molecule SMILES: N=C1CC2(O1)C1CC2N1
Rotational constants A, B, C (GHz): 4.71109, 1.21859, 1.09448
Dipole moment mu (Debye): 1.6877
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1103.5898
Zero-point vibrational energy (Hartree): 0.137648
Internal energy at 0 K (Hartree): -417.934111
Internal energy at 298.15 K (Hartree): -417.927113
Enthalpy at 298.15 K (Hartree): -417.926169
Free energy at 298.15 K (Hartree): -417.965598
Heat capacity at 298.15 K (cal/mol K): 28.066
Atomization energy at 0 K (kcal/mol): -1643.442305946
Atomization energy at 298.15 K (kcal/mol): -1654.160159666
Atomization enthalpy at 298.15 K (kcal/mol): -1663.643075674
Atomization free energy at 298.15 K (kcal/mol): -1526.700531586