Molecule SMILES: O=CNC1CC11COC1
Rotational constants A, B, C (GHz): 2.62768, 1.32184, 1.04145
Dipole moment mu (Debye): 4.8271
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1174.5511
Zero-point vibrational energy (Hartree): 0.147409
Internal energy at 0 K (Hartree): -439.06332
Internal energy at 298.15 K (Hartree): -439.054662
Enthalpy at 298.15 K (Hartree): -439.053718
Free energy at 298.15 K (Hartree): -439.097411
Heat capacity at 298.15 K (cal/mol K): 31.277
Atomization energy at 0 K (kcal/mol): -1736.450434908
Atomization energy at 298.15 K (kcal/mol): -1747.015176432
Atomization enthalpy at 298.15 K (kcal/mol): -1757.091088445
Atomization free energy at 298.15 K (kcal/mol): -1614.709296345