Molecule SMILES: O=C1CC23CC4C2C1N34
Rotational constants A, B, C (GHz): 4.48279, 1.58246, 1.37539
Dipole moment mu (Debye): 3.3746
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 916.101
Zero-point vibrational energy (Hartree): 0.12594
Internal energy at 0 K (Hartree): -400.663279
Internal energy at 298.15 K (Hartree): -400.657152
Enthalpy at 298.15 K (Hartree): -400.656208
Free energy at 298.15 K (Hartree): -400.693584
Heat capacity at 298.15 K (cal/mol K): 25.605
Atomization energy at 0 K (kcal/mol): -1622.4395797161
Atomization energy at 298.15 K (kcal/mol): -1632.81606854
Atomization enthalpy at 298.15 K (kcal/mol): -1641.705988543
Atomization free energy at 298.15 K (kcal/mol): -1511.9496775231