Molecule SMILES: O=C1CC=C2C3CC3N12
Rotational constants A, B, C (GHz): 3.2613, 1.63335, 1.18318
Dipole moment mu (Debye): 4.0278
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1013.5401
Zero-point vibrational energy (Hartree): 0.12553
Internal energy at 0 K (Hartree): -400.732076
Internal energy at 298.15 K (Hartree): -400.725064
Enthalpy at 298.15 K (Hartree): -400.72412
Free energy at 298.15 K (Hartree): -400.764226
Heat capacity at 298.15 K (cal/mol K): 27.408
Atomization energy at 0 K (kcal/mol): -1665.6103163891
Atomization energy at 298.15 K (kcal/mol): -1675.431459748
Atomization enthalpy at 298.15 K (kcal/mol): -1684.321379751
Atomization free energy at 298.15 K (kcal/mol): -1556.2781683011