Molecule SMILES: O=C1CCC2C3CC3N12
Rotational constants A, B, C (GHz): 2.77247, 1.84519, 1.3483
Dipole moment mu (Debye): 3.8036
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 971.4379
Zero-point vibrational energy (Hartree): 0.150397
Internal energy at 0 K (Hartree): -401.947909
Internal energy at 298.15 K (Hartree): -401.940973
Enthalpy at 298.15 K (Hartree): -401.940029
Free energy at 298.15 K (Hartree): -401.979245
Heat capacity at 298.15 K (cal/mol K): 27.986
Atomization energy at 0 K (kcal/mol): -1800.704846472
Atomization energy at 298.15 K (kcal/mol): -1812.350786003
Atomization enthalpy at 298.15 K (kcal/mol): -1822.426698016
Atomization free energy at 298.15 K (kcal/mol): -1677.4909442861