Molecule SMILES: CC1(O)C(=O)CN=C1N
Rotational constants A, B, C (GHz): 2.26406, 1.74658, 1.28221
Dipole moment mu (Debye): 1.689
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1025.1461
Zero-point vibrational energy (Hartree): 0.135048
Internal energy at 0 K (Hartree): -455.18205
Internal energy at 298.15 K (Hartree): -455.17306
Enthalpy at 298.15 K (Hartree): -455.172115
Free energy at 298.15 K (Hartree): -455.215387
Heat capacity at 298.15 K (cal/mol K): 33.817
Atomization energy at 0 K (kcal/mol): -1662.3504071341
Atomization energy at 298.15 K (kcal/mol): -1671.8176354171
Atomization enthalpy at 298.15 K (kcal/mol): -1681.2999239161
Atomization free energy at 298.15 K (kcal/mol): -1546.513500752