Molecule SMILES: OC12CCC3C1N3C2=O
Rotational constants A, B, C (GHz): 2.45723, 1.98201, 1.5522
Dipole moment mu (Debye): 3.212
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 899.9911
Zero-point vibrational energy (Hartree): 0.124996
Internal energy at 0 K (Hartree): -437.873498
Internal energy at 298.15 K (Hartree): -437.86616
Enthalpy at 298.15 K (Hartree): -437.865215
Free energy at 298.15 K (Hartree): -437.905131
Heat capacity at 298.15 K (cal/mol K): 28.586
Atomization energy at 0 K (kcal/mol): -1617.6780414241
Atomization energy at 298.15 K (kcal/mol): -1627.2939893401
Atomization enthalpy at 298.15 K (kcal/mol): -1636.183281834
Atomization free energy at 298.15 K (kcal/mol): -1507.7654475111