Molecule SMILES: CC1OC1C(=O)NC=N
Rotational constants A, B, C (GHz): 4.27282, 0.80993, 0.77641
Dipole moment mu (Debye): 2.2837
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1500.9882
Zero-point vibrational energy (Hartree): 0.135034
Internal energy at 0 K (Hartree): -455.159856
Internal energy at 298.15 K (Hartree): -455.150686
Enthalpy at 298.15 K (Hartree): -455.149741
Free energy at 298.15 K (Hartree): -455.194572
Heat capacity at 298.15 K (cal/mol K): 32.569
Atomization energy at 0 K (kcal/mol): -1648.4234723881
Atomization energy at 298.15 K (kcal/mol): -1657.7777490511
Atomization enthalpy at 298.15 K (kcal/mol): -1667.2600375501
Atomization free energy at 298.15 K (kcal/mol): -1533.4519009171