Molecule SMILES: CC1C2C(C)N1C2C=O
Rotational constants A, B, C (GHz): 3.21224, 1.20405, 1.01492
Dipole moment mu (Debye): 2.2439
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1234.0396
Zero-point vibrational energy (Hartree): 0.169347
Internal energy at 0 K (Hartree): -403.06477
Internal energy at 298.15 K (Hartree): -403.055492
Enthalpy at 298.15 K (Hartree): -403.054548
Free energy at 298.15 K (Hartree): -403.099741
Heat capacity at 298.15 K (cal/mol K): 33.775
Atomization energy at 0 K (kcal/mol): -1873.693555807
Atomization energy at 298.15 K (kcal/mol): -1885.6469747481
Atomization enthalpy at 298.15 K (kcal/mol): -1896.908878771
Atomization free energy at 298.15 K (kcal/mol): -1739.3896870641