Molecule SMILES: CCC1(CC1)CC(=O)N
Rotational constants A, B, C (GHz): 2.13315, 1.28774, 0.98487
Dipole moment mu (Debye): 3.482
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1311.7533
Zero-point vibrational energy (Hartree): 0.193335
Internal energy at 0 K (Hartree): -404.379721
Internal energy at 298.15 K (Hartree): -404.369504
Enthalpy at 298.15 K (Hartree): -404.368559
Free energy at 298.15 K (Hartree): -404.415515
Heat capacity at 298.15 K (cal/mol K): 38.095
Atomization energy at 0 K (kcal/mol): -2070.9855229521
Atomization energy at 298.15 K (kcal/mol): -2084.1268164301
Atomization enthalpy at 298.15 K (kcal/mol): -2096.574084954
Atomization free energy at 298.15 K (kcal/mol): -1923.8271323441