Molecule SMILES: CN=C(NC=O)C1CO1
Rotational constants A, B, C (GHz): 2.48004, 1.3691, 0.93371
Dipole moment mu (Debye): 1.6335
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1228.4827
Zero-point vibrational energy (Hartree): 0.134433
Internal energy at 0 K (Hartree): -455.13916
Internal energy at 298.15 K (Hartree): -455.129736
Enthalpy at 298.15 K (Hartree): -455.128792
Free energy at 298.15 K (Hartree): -455.174599
Heat capacity at 298.15 K (cal/mol K): 32.45
Atomization energy at 0 K (kcal/mol): -1635.436546124
Atomization energy at 298.15 K (kcal/mol): -1644.631435501
Atomization enthalpy at 298.15 K (kcal/mol): -1654.114351509
Atomization free energy at 298.15 K (kcal/mol): -1520.91866366