Molecule SMILES: CCN1C2CC2(C)C1=O
Rotational constants A, B, C (GHz): 2.85748, 1.31291, 1.05574
Dipole moment mu (Debye): 3.4964
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1224.8831
Zero-point vibrational energy (Hartree): 0.1699
Internal energy at 0 K (Hartree): -403.151479
Internal energy at 298.15 K (Hartree): -403.142096
Enthalpy at 298.15 K (Hartree): -403.141152
Free energy at 298.15 K (Hartree): -403.185939
Heat capacity at 298.15 K (cal/mol K): 34.421
Atomization energy at 0 K (kcal/mol): -1928.104233688
Atomization energy at 298.15 K (kcal/mol): -1939.991764184
Atomization enthalpy at 298.15 K (kcal/mol): -1951.253668207
Atomization free energy at 298.15 K (kcal/mol): -1793.4797078461