Molecule SMILES: N=CN1C2COC2C1=N
Rotational constants A, B, C (GHz): 3.07978, 1.46384, 1.1183
Dipole moment mu (Debye): 5.1677
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1071.2811
Zero-point vibrational energy (Hartree): 0.125628
Internal energy at 0 K (Hartree): -434.027608
Internal energy at 298.15 K (Hartree): -434.019937
Enthalpy at 298.15 K (Hartree): -434.018993
Free energy at 298.15 K (Hartree): -434.0602
Heat capacity at 298.15 K (cal/mol K): 28.332
Atomization energy at 0 K (kcal/mol): -1553.508343575
Atomization energy at 298.15 K (kcal/mol): -1562.914703485
Atomization enthalpy at 298.15 K (kcal/mol): -1571.804623488
Atomization free energy at 298.15 K (kcal/mol): -1443.837340627