Molecule SMILES: CC1(C(=O)CCCN1)C
Rotational constants A, B, C (GHz): 2.14954, 1.65047, 1.22517
Dipole moment mu (Debye): 3.1117
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1142.6601
Zero-point vibrational energy (Hartree): 0.194513
Internal energy at 0 K (Hartree): -404.380908
Internal energy at 298.15 K (Hartree): -404.371631
Enthalpy at 298.15 K (Hartree): -404.370686
Free energy at 298.15 K (Hartree): -404.414394
Heat capacity at 298.15 K (cal/mol K): 36.126
Atomization energy at 0 K (kcal/mol): -2071.730376135
Atomization energy at 298.15 K (kcal/mol): -2085.461528073
Atomization enthalpy at 298.15 K (kcal/mol): -2097.908796597
Atomization free energy at 298.15 K (kcal/mol): -1923.1236947551