Molecule SMILES: O=CNC1CNC1C=O
Rotational constants A, B, C (GHz): 2.68215, 1.17908, 0.91197
Dipole moment mu (Debye): 2.8809
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1259.5762
Zero-point vibrational energy (Hartree): 0.135929
Internal energy at 0 K (Hartree): -455.145761
Internal energy at 298.15 K (Hartree): -455.136943
Enthalpy at 298.15 K (Hartree): -455.135999
Free energy at 298.15 K (Hartree): -455.180585
Heat capacity at 298.15 K (cal/mol K): 31.021
Atomization energy at 0 K (kcal/mol): -1639.578733033
Atomization energy at 298.15 K (kcal/mol): -1649.153892864
Atomization enthalpy at 298.15 K (kcal/mol): -1658.636808872
Atomization free energy at 298.15 K (kcal/mol): -1524.674932534