Molecule SMILES: NC(=O)OC1CN=CO1
Rotational constants A, B, C (GHz): 4.36061, 0.98623, 0.94823
Dipole moment mu (Debye): 2.4339
Isotropic polarizability alpha (Bohr^3): 62.25
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1236.9701
Zero-point vibrational energy (Hartree): 0.113557
Internal energy at 0 K (Hartree): -491.141923
Internal energy at 298.15 K (Hartree): -491.133745
Enthalpy at 298.15 K (Hartree): -491.132801
Free energy at 298.15 K (Hartree): -491.175891
Heat capacity at 298.15 K (cal/mol K): 29.11
Atomization energy at 0 K (kcal/mol): -1500.8371206421
Atomization energy at 298.15 K (kcal/mol): -1509.036153236
Atomization enthalpy at 298.15 K (kcal/mol): -1517.333077234
Atomization free energy at 298.15 K (kcal/mol): -1398.511110539