Molecule SMILES: NC(=O)CC1C2CC1C2
Rotational constants A, B, C (GHz): 3.99498, 0.94493, 0.87257
Dipole moment mu (Debye): 3.3599
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1382.6789
Zero-point vibrational energy (Hartree): 0.171792
Internal energy at 0 K (Hartree): -403.131639
Internal energy at 298.15 K (Hartree): -403.122874
Enthalpy at 298.15 K (Hartree): -403.12193
Free energy at 298.15 K (Hartree): -403.167389
Heat capacity at 298.15 K (cal/mol K): 32.793
Atomization energy at 0 K (kcal/mol): -1915.654455128
Atomization energy at 298.15 K (kcal/mol): -1927.929786186
Atomization enthalpy at 298.15 K (kcal/mol): -1939.191690209
Atomization free energy at 298.15 K (kcal/mol): -1781.839415896