Molecule SMILES: CCC1C2C(C)N2C1=O
Rotational constants A, B, C (GHz): 2.42412, 1.34016, 1.18357
Dipole moment mu (Debye): 3.7824
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1183.7316
Zero-point vibrational energy (Hartree): 0.170182
Internal energy at 0 K (Hartree): -403.136951
Internal energy at 298.15 K (Hartree): -403.127831
Enthalpy at 298.15 K (Hartree): -403.126887
Free energy at 298.15 K (Hartree): -403.17088
Heat capacity at 298.15 K (cal/mol K): 33.953
Atomization energy at 0 K (kcal/mol): -1918.9877829361
Atomization energy at 298.15 K (kcal/mol): -1931.0403482991
Atomization enthalpy at 298.15 K (kcal/mol): -1942.302252322
Atomization free energy at 298.15 K (kcal/mol): -1784.0300498151