Molecule SMILES: NC(=O)C1C2CC=CC12
Rotational constants A, B, C (GHz): 2.77708, 1.48697, 1.38833
Dipole moment mu (Debye): 3.1226
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1019.8169
Zero-point vibrational energy (Hartree): 0.149098
Internal energy at 0 K (Hartree): -401.978676
Internal energy at 298.15 K (Hartree): -401.970639
Enthalpy at 298.15 K (Hartree): -401.969695
Free energy at 298.15 K (Hartree): -402.011973
Heat capacity at 298.15 K (cal/mol K): 31.129
Atomization energy at 0 K (kcal/mol): -1820.011415875
Atomization energy at 298.15 K (kcal/mol): -1830.966467997
Atomization enthalpy at 298.15 K (kcal/mol): -1841.04238001
Atomization free energy at 298.15 K (kcal/mol): -1698.028058838