Molecule SMILES: CN1C(=O)C2CCC12C
Rotational constants A, B, C (GHz): 2.14858, 1.74097, 1.28454
Dipole moment mu (Debye): 3.8396
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1090.8431
Zero-point vibrational energy (Hartree): 0.170578
Internal energy at 0 K (Hartree): -403.167823
Internal energy at 298.15 K (Hartree): -403.158794
Enthalpy at 298.15 K (Hartree): -403.15785
Free energy at 298.15 K (Hartree): -403.201372
Heat capacity at 298.15 K (cal/mol K): 33.614
Atomization energy at 0 K (kcal/mol): -1938.360240784
Atomization energy at 298.15 K (kcal/mol): -1950.469909466
Atomization enthalpy at 298.15 K (kcal/mol): -1961.731813489
Atomization free energy at 298.15 K (kcal/mol): -1803.164054243