Molecule SMILES: CC1NCC(C)=CC1=O
Rotational constants A, B, C (GHz): 2.90502, 1.29261, 0.9284
Dipole moment mu (Debye): 4.1218
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1287.9532
Zero-point vibrational energy (Hartree): 0.171017
Internal energy at 0 K (Hartree): -403.185527
Internal energy at 298.15 K (Hartree): -403.176477
Enthalpy at 298.15 K (Hartree): -403.175533
Free energy at 298.15 K (Hartree): -403.219148
Heat capacity at 298.15 K (cal/mol K): 34.113
Atomization energy at 0 K (kcal/mol): -1949.46966012
Atomization energy at 298.15 K (kcal/mol): -1961.566151113
Atomization enthalpy at 298.15 K (kcal/mol): -1972.828055136
Atomization free energy at 298.15 K (kcal/mol): -1814.3186542271