Molecule SMILES: CC1C2C1C(=N)N2C=O
Rotational constants A, B, C (GHz): 2.52888, 1.47215, 1.24996
Dipole moment mu (Debye): 4.707
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1070.169
Zero-point vibrational energy (Hartree): 0.135705
Internal energy at 0 K (Hartree): -418.002588
Internal energy at 298.15 K (Hartree): -417.994233
Enthalpy at 298.15 K (Hartree): -417.993289
Free energy at 298.15 K (Hartree): -418.035833
Heat capacity at 298.15 K (cal/mol K): 30.766
Atomization energy at 0 K (kcal/mol): -1686.412239739
Atomization energy at 298.15 K (kcal/mol): -1696.2785637461
Atomization enthalpy at 298.15 K (kcal/mol): -1705.761479754
Atomization free energy at 298.15 K (kcal/mol): -1570.7736262011