Molecule SMILES: O=C1C2CN2C2CCC12
Rotational constants A, B, C (GHz): 2.55701, 1.91983, 1.35314
Dipole moment mu (Debye): 2.4353
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 969.7323
Zero-point vibrational energy (Hartree): 0.149831
Internal energy at 0 K (Hartree): -401.929301
Internal energy at 298.15 K (Hartree): -401.922323
Enthalpy at 298.15 K (Hartree): -401.921379
Free energy at 298.15 K (Hartree): -401.960621
Heat capacity at 298.15 K (cal/mol K): 28.234
Atomization energy at 0 K (kcal/mol): -1789.028159
Atomization energy at 298.15 K (kcal/mol): -1800.647743153
Atomization enthalpy at 298.15 K (kcal/mol): -1810.723655166
Atomization free energy at 298.15 K (kcal/mol): -1665.80421667