Molecule SMILES: CC(=O)CN1C2CC1C2
Rotational constants A, B, C (GHz): 3.7911, 1.00019, 0.9057
Dipole moment mu (Debye): 3.0156
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1343.7139
Zero-point vibrational energy (Hartree): 0.169615
Internal energy at 0 K (Hartree): -403.085515
Internal energy at 298.15 K (Hartree): -403.076727
Enthalpy at 298.15 K (Hartree): -403.075783
Free energy at 298.15 K (Hartree): -403.12048
Heat capacity at 298.15 K (cal/mol K): 32.688
Atomization energy at 0 K (kcal/mol): -1886.711230012
Atomization energy at 298.15 K (kcal/mol): -1898.972128363
Atomization enthalpy at 298.15 K (kcal/mol): -1910.234032386
Atomization free energy at 298.15 K (kcal/mol): -1752.403596215