Molecule SMILES: CC12N=C(N)OC1C2O
Rotational constants A, B, C (GHz): 2.57932, 1.58357, 1.32133
Dipole moment mu (Debye): 2.2263
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1028.9326
Zero-point vibrational energy (Hartree): 0.136009
Internal energy at 0 K (Hartree): -455.146126
Internal energy at 298.15 K (Hartree): -455.13772
Enthalpy at 298.15 K (Hartree): -455.136775
Free energy at 298.15 K (Hartree): -455.178515
Heat capacity at 298.15 K (cal/mol K): 32.557
Atomization energy at 0 K (kcal/mol): -1639.807773818
Atomization energy at 298.15 K (kcal/mol): -1649.641467357
Atomization enthalpy at 298.15 K (kcal/mol): -1659.123755856
Atomization free energy at 298.15 K (kcal/mol): -1523.375988904