Molecule SMILES: NC(=O)C1CCOC1=N
Rotational constants A, B, C (GHz): 2.66414, 1.48148, 1.00035
Dipole moment mu (Debye): 2.3085
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1143.0354
Zero-point vibrational energy (Hartree): 0.138141
Internal energy at 0 K (Hartree): -455.208369
Internal energy at 298.15 K (Hartree): -455.200261
Enthalpy at 298.15 K (Hartree): -455.199316
Free energy at 298.15 K (Hartree): -455.241712
Heat capacity at 298.15 K (cal/mol K): 30.452
Atomization energy at 0 K (kcal/mol): -1678.8658165051
Atomization energy at 298.15 K (kcal/mol): -1688.886507726
Atomization enthalpy at 298.15 K (kcal/mol): -1698.368796225
Atomization free energy at 298.15 K (kcal/mol): -1563.032675177