Molecule SMILES: CC12NC1(CC2=O)C=O
Rotational constants A, B, C (GHz): 3.01622, 1.38506, 1.13683
Dipole moment mu (Debye): 1.1534
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1073.0277
Zero-point vibrational energy (Hartree): 0.122265
Internal energy at 0 K (Hartree): -437.87531
Internal energy at 298.15 K (Hartree): -437.866839
Enthalpy at 298.15 K (Hartree): -437.865895
Free energy at 298.15 K (Hartree): -437.908422
Heat capacity at 298.15 K (cal/mol K): 31.079
Atomization energy at 0 K (kcal/mol): -1618.8150877321
Atomization energy at 298.15 K (kcal/mol): -1627.7200679511
Atomization enthalpy at 298.15 K (kcal/mol): -1636.609987954
Atomization free energy at 298.15 K (kcal/mol): -1509.83057963