Molecule SMILES: CCC1CC1(C)C(N)=O
Rotational constants A, B, C (GHz): 2.96109, 0.98367, 0.85649
Dipole moment mu (Debye): 3.3861
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1463.071
Zero-point vibrational energy (Hartree): 0.192513
Internal energy at 0 K (Hartree): -404.386492
Internal energy at 298.15 K (Hartree): -404.375758
Enthalpy at 298.15 K (Hartree): -404.374813
Free energy at 298.15 K (Hartree): -404.422588
Heat capacity at 298.15 K (cal/mol K): 39.083
Atomization energy at 0 K (kcal/mol): -2075.2343863911
Atomization energy at 298.15 K (kcal/mol): -2088.0512577161
Atomization enthalpy at 298.15 K (kcal/mol): -2100.49852624
Atomization free energy at 298.15 K (kcal/mol): -1928.2655035011