Molecule SMILES: CC1NC(=O)C11CCC1
Rotational constants A, B, C (GHz): 2.17796, 1.66765, 1.16141
Dipole moment mu (Debye): 3.6
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1135.92
Zero-point vibrational energy (Hartree): 0.171154
Internal energy at 0 K (Hartree): -403.168573
Internal energy at 298.15 K (Hartree): -403.159684
Enthalpy at 298.15 K (Hartree): -403.15874
Free energy at 298.15 K (Hartree): -403.202273
Heat capacity at 298.15 K (cal/mol K): 33.392
Atomization energy at 0 K (kcal/mol): -1938.830872534
Atomization energy at 298.15 K (kcal/mol): -1951.0283924761
Atomization enthalpy at 298.15 K (kcal/mol): -1962.290296499
Atomization free energy at 298.15 K (kcal/mol): -1803.729439852