Molecule SMILES: CN=C1OC(=O)C(N)=C1
Rotational constants A, B, C (GHz): 3.80271, 1.17109, 0.9006
Dipole moment mu (Debye): 3.158
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 1236.2753
Zero-point vibrational energy (Hartree): 0.112679
Internal energy at 0 K (Hartree): -454.009028
Internal energy at 298.15 K (Hartree): -454.000575
Enthalpy at 298.15 K (Hartree): -453.99963
Free energy at 298.15 K (Hartree): -454.042159
Heat capacity at 298.15 K (cal/mol K): 30.912
Atomization energy at 0 K (kcal/mol): -1554.12016485
Atomization energy at 298.15 K (kcal/mol): -1562.147259978
Atomization enthalpy at 298.15 K (kcal/mol): -1570.443556467
Atomization free energy at 298.15 K (kcal/mol): -1451.524953386