Molecule SMILES: CC1CC11CCNC1=O
Rotational constants A, B, C (GHz): 2.5873, 1.44322, 1.09375
Dipole moment mu (Debye): 3.571
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1174.4459
Zero-point vibrational energy (Hartree): 0.172567
Internal energy at 0 K (Hartree): -403.194926
Internal energy at 298.15 K (Hartree): -403.186256
Enthalpy at 298.15 K (Hartree): -403.185311
Free energy at 298.15 K (Hartree): -403.228257
Heat capacity at 298.15 K (cal/mol K): 32.92
Atomization energy at 0 K (kcal/mol): -1955.3676172111
Atomization energy at 298.15 K (kcal/mol): -1967.7025616241
Atomization enthalpy at 298.15 K (kcal/mol): -1978.963838138
Atomization free energy at 298.15 K (kcal/mol): -1820.0346337081