Molecule SMILES: N=C1OC2CC3C2N13
Rotational constants A, B, C (GHz): 4.30169, 2.3606, 2.02423
Dipole moment mu (Debye): 4.145
Isotropic polarizability alpha (Bohr^3): 61.58
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 690.3513
Zero-point vibrational energy (Hartree): 0.109842
Internal energy at 0 K (Hartree): -378.687037
Internal energy at 298.15 K (Hartree): -378.681561
Enthalpy at 298.15 K (Hartree): -378.680617
Free energy at 298.15 K (Hartree): -378.716496
Heat capacity at 298.15 K (cal/mol K): 22.201
Atomization energy at 0 K (kcal/mol): -1392.591818142
Atomization energy at 298.15 K (kcal/mol): -1401.598454819
Atomization enthalpy at 298.15 K (kcal/mol): -1409.303010321
Atomization free energy at 298.15 K (kcal/mol): -1297.075535707