Molecule SMILES: N=C1CN=CN1C=O
Rotational constants A, B, C (GHz): 3.5643, 1.98596, 1.28548
Dipole moment mu (Debye): 0.992
Isotropic polarizability alpha (Bohr^3): 62.55
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 869.4691
Zero-point vibrational energy (Hartree): 0.096883
Internal energy at 0 K (Hartree): -394.82106
Internal energy at 298.15 K (Hartree): -394.814327
Enthalpy at 298.15 K (Hartree): -394.813383
Free energy at 298.15 K (Hartree): -394.852294
Heat capacity at 298.15 K (cal/mol K): 24.212
Atomization energy at 0 K (kcal/mol): -1328.088285505
Atomization energy at 298.15 K (kcal/mol): -1335.416963116
Atomization enthalpy at 298.15 K (kcal/mol): -1342.528522613
Atomization free energy at 298.15 K (kcal/mol): -1240.063205512