Molecule SMILES: O=CNCC1CN=CO1
Rotational constants A, B, C (GHz): 5.20032, 0.81714, 0.73939
Dipole moment mu (Debye): 2.473
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1468.9396
Zero-point vibrational energy (Hartree): 0.137511
Internal energy at 0 K (Hartree): -455.183144
Internal energy at 298.15 K (Hartree): -455.17467
Enthalpy at 298.15 K (Hartree): -455.173726
Free energy at 298.15 K (Hartree): -455.21809
Heat capacity at 298.15 K (cal/mol K): 29.651
Atomization energy at 0 K (kcal/mol): -1663.0369019801
Atomization energy at 298.15 K (kcal/mol): -1672.827924907
Atomization enthalpy at 298.15 K (kcal/mol): -1682.310840915
Atomization free energy at 298.15 K (kcal/mol): -1548.209657579