Molecule SMILES: C1C(=O)C=C(C1=NO)N
Rotational constants A, B, C (GHz): 3.50466, 1.20624, 0.90239
Dipole moment mu (Debye): 5.5614
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 1197.1426
Zero-point vibrational energy (Hartree): 0.112371
Internal energy at 0 K (Hartree): -453.952518
Internal energy at 298.15 K (Hartree): -453.943997
Enthalpy at 298.15 K (Hartree): -453.943052
Free energy at 298.15 K (Hartree): -453.985843
Heat capacity at 298.15 K (cal/mol K): 31.651
Atomization energy at 0 K (kcal/mol): -1518.6596312601
Atomization energy at 298.15 K (kcal/mol): -1526.644055776
Atomization enthalpy at 298.15 K (kcal/mol): -1534.940352265
Atomization free energy at 298.15 K (kcal/mol): -1416.186156542