Molecule SMILES: O=C1CNC2C3CC12N3
Rotational constants A, B, C (GHz): 2.84466, 1.79439, 1.34877
Dipole moment mu (Debye): 3.7463
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 954.5518
Zero-point vibrational energy (Hartree): 0.138418
Internal energy at 0 K (Hartree): -417.915297
Internal energy at 298.15 K (Hartree): -417.908511
Enthalpy at 298.15 K (Hartree): -417.907567
Free energy at 298.15 K (Hartree): -417.946427
Heat capacity at 298.15 K (cal/mol K): 27.579
Atomization energy at 0 K (kcal/mol): -1631.6363516201
Atomization energy at 298.15 K (kcal/mol): -1642.487237248
Atomization enthalpy at 298.15 K (kcal/mol): -1651.970153256
Atomization free energy at 298.15 K (kcal/mol): -1514.670556547