Molecule SMILES: O=CNCC1CN1C=O
Rotational constants A, B, C (GHz): 3.72502, 0.86652, 0.76888
Dipole moment mu (Debye): 1.589
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1443.0018
Zero-point vibrational energy (Hartree): 0.135237
Internal energy at 0 K (Hartree): -455.156848
Internal energy at 298.15 K (Hartree): -455.147597
Enthalpy at 298.15 K (Hartree): -455.146653
Free energy at 298.15 K (Hartree): -455.192645
Heat capacity at 298.15 K (cal/mol K): 31.786
Atomization energy at 0 K (kcal/mol): -1646.5359253161
Atomization energy at 298.15 K (kcal/mol): -1655.83937375
Atomization enthalpy at 298.15 K (kcal/mol): -1665.322289758
Atomization free energy at 298.15 K (kcal/mol): -1532.242691074