Molecule SMILES: N=C1N2CC2C11CO1
Rotational constants A, B, C (GHz): 3.33507, 2.29851, 1.62344
Dipole moment mu (Debye): 3.3626
Isotropic polarizability alpha (Bohr^3): 63.76
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 786.2348
Zero-point vibrational energy (Hartree): 0.107314
Internal energy at 0 K (Hartree): -378.644354
Internal energy at 298.15 K (Hartree): -378.637828
Enthalpy at 298.15 K (Hartree): -378.636883
Free energy at 298.15 K (Hartree): -378.674955
Heat capacity at 298.15 K (cal/mol K): 24.92
Atomization energy at 0 K (kcal/mol): -1365.807851495
Atomization energy at 298.15 K (kcal/mol): -1374.155603722
Atomization enthalpy at 298.15 K (kcal/mol): -1381.859531715
Atomization free energy at 298.15 K (kcal/mol): -1271.008184338