Molecule SMILES: N=C1CC2C(O1)C1CN21
Rotational constants A, B, C (GHz): 3.51233, 1.50148, 1.41869
Dipole moment mu (Debye): 2.006
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 958.9265
Zero-point vibrational energy (Hartree): 0.138645
Internal energy at 0 K (Hartree): -417.975701
Internal energy at 298.15 K (Hartree): -417.968956
Enthalpy at 298.15 K (Hartree): -417.968012
Free energy at 298.15 K (Hartree): -418.006986
Heat capacity at 298.15 K (cal/mol K): 27.207
Atomization energy at 0 K (kcal/mol): -1669.5404052561
Atomization energy at 298.15 K (kcal/mol): -1680.417018753
Atomization enthalpy at 298.15 K (kcal/mol): -1689.899934761
Atomization free energy at 298.15 K (kcal/mol): -1552.671874078