Molecule SMILES: O=C1CC2CC3NC3C12
Rotational constants A, B, C (GHz): 3.10815, 1.60664, 1.32266
Dipole moment mu (Debye): 3.8045
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 989.6713
Zero-point vibrational energy (Hartree): 0.149863
Internal energy at 0 K (Hartree): -401.942541
Internal energy at 298.15 K (Hartree): -401.935521
Enthalpy at 298.15 K (Hartree): -401.934577
Free energy at 298.15 K (Hartree): -401.974015
Heat capacity at 298.15 K (cal/mol K): 28.442
Atomization energy at 0 K (kcal/mol): -1797.3363781601
Atomization energy at 298.15 K (kcal/mol): -1808.929606935
Atomization enthalpy at 298.15 K (kcal/mol): -1819.005518948
Atomization free energy at 298.15 K (kcal/mol): -1674.2090722161