Molecule SMILES: CCC1(C)CC1C(N)=O
Rotational constants A, B, C (GHz): 2.556, 1.10093, 0.93551
Dipole moment mu (Debye): 3.3001
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1381.6539
Zero-point vibrational energy (Hartree): 0.192824
Internal energy at 0 K (Hartree): -404.3872
Internal energy at 298.15 K (Hartree): -404.376699
Enthalpy at 298.15 K (Hartree): -404.375755
Free energy at 298.15 K (Hartree): -404.42257
Heat capacity at 298.15 K (cal/mol K): 38.916
Atomization energy at 0 K (kcal/mol): -2075.6786627631
Atomization energy at 298.15 K (kcal/mol): -2088.6417436851
Atomization enthalpy at 298.15 K (kcal/mol): -2101.089639718
Atomization free energy at 298.15 K (kcal/mol): -1928.2542083391