Molecule SMILES: O=C1CC2C3CN(C3)C12
Rotational constants A, B, C (GHz): 3.48236, 1.58813, 1.39755
Dipole moment mu (Debye): 3.8193
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 957.6984
Zero-point vibrational energy (Hartree): 0.150153
Internal energy at 0 K (Hartree): -401.908149
Internal energy at 298.15 K (Hartree): -401.90158
Enthalpy at 298.15 K (Hartree): -401.900636
Free energy at 298.15 K (Hartree): -401.939032
Heat capacity at 298.15 K (cal/mol K): 27.35
Atomization energy at 0 K (kcal/mol): -1775.755088632
Atomization energy at 298.15 K (kcal/mol): -1787.6313239661
Atomization enthalpy at 298.15 K (kcal/mol): -1797.707235979
Atomization free energy at 298.15 K (kcal/mol): -1652.2569248691