Molecule SMILES: CCC1C(C)N(C)C1=O
Rotational constants A, B, C (GHz): 2.27701, 1.33801, 0.91799
Dipole moment mu (Debye): 3.6022
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1356.5617
Zero-point vibrational energy (Hartree): 0.193026
Internal energy at 0 K (Hartree): -404.387076
Internal energy at 298.15 K (Hartree): -404.376653
Enthalpy at 298.15 K (Hartree): -404.375709
Free energy at 298.15 K (Hartree): -404.422622
Heat capacity at 298.15 K (cal/mol K): 37.199
Atomization energy at 0 K (kcal/mol): -2075.600851647
Atomization energy at 298.15 K (kcal/mol): -2088.612878271
Atomization enthalpy at 298.15 K (kcal/mol): -2101.060774304
Atomization free energy at 298.15 K (kcal/mol): -1928.2868388071