Molecule SMILES: CN=C(N)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.84893, 1.20814, 0.92527
Dipole moment mu (Debye): 3.9752
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1262.3259
Zero-point vibrational energy (Hartree): 0.133356
Internal energy at 0 K (Hartree): -455.13005
Internal energy at 298.15 K (Hartree): -455.120464
Enthalpy at 298.15 K (Hartree): -455.119519
Free energy at 298.15 K (Hartree): -455.164836
Heat capacity at 298.15 K (cal/mol K): 34.115
Atomization energy at 0 K (kcal/mol): -1629.719939134
Atomization energy at 298.15 K (kcal/mol): -1638.8131720531
Atomization enthalpy at 298.15 K (kcal/mol): -1648.295460552
Atomization free energy at 298.15 K (kcal/mol): -1514.792293293