Molecule SMILES: CCOC(=O)NC=N
Rotational constants A, B, C (GHz): 7.33647, 0.95256, 0.85206
Dipole moment mu (Debye): 4.1256
Isotropic polarizability alpha (Bohr^3): 65.8
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1326.1363
Zero-point vibrational energy (Hartree): 0.129773
Internal energy at 0 K (Hartree): -417.10128
Internal energy at 298.15 K (Hartree): -417.092304
Enthalpy at 298.15 K (Hartree): -417.09136
Free energy at 298.15 K (Hartree): -417.13597
Heat capacity at 298.15 K (cal/mol K): 30.267
Atomization energy at 0 K (kcal/mol): -1515.514556152
Atomization energy at 298.15 K (kcal/mol): -1524.101389308
Atomization enthalpy at 298.15 K (kcal/mol): -1532.99193682
Atomization free energy at 298.15 K (kcal/mol): -1409.653787852