Molecule SMILES: N=C1OC2CC2C11CN1
Rotational constants A, B, C (GHz): 2.6012, 1.88533, 1.28557
Dipole moment mu (Debye): 2.184
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 983.9308
Zero-point vibrational energy (Hartree): 0.138055
Internal energy at 0 K (Hartree): -417.983633
Internal energy at 298.15 K (Hartree): -417.976447
Enthalpy at 298.15 K (Hartree): -417.975503
Free energy at 298.15 K (Hartree): -418.015236
Heat capacity at 298.15 K (cal/mol K): 28.661
Atomization energy at 0 K (kcal/mol): -1674.517806644
Atomization energy at 298.15 K (kcal/mol): -1685.117688672
Atomization enthalpy at 298.15 K (kcal/mol): -1694.60060468
Atomization free energy at 298.15 K (kcal/mol): -1557.848823328