Molecule SMILES: CC12NC1CCCC2=O
Rotational constants A, B, C (GHz): 2.24228, 1.83043, 1.2043
Dipole moment mu (Debye): 3.0751
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1088.2447
Zero-point vibrational energy (Hartree): 0.172561
Internal energy at 0 K (Hartree): -403.168804
Internal energy at 298.15 K (Hartree): -403.160501
Enthalpy at 298.15 K (Hartree): -403.159557
Free energy at 298.15 K (Hartree): -403.201409
Heat capacity at 298.15 K (cal/mol K): 32.488
Atomization energy at 0 K (kcal/mol): -1938.9758271131
Atomization energy at 298.15 K (kcal/mol): -1951.5410673291
Atomization enthalpy at 298.15 K (kcal/mol): -1962.802971352
Atomization free energy at 298.15 K (kcal/mol): -1803.187272076