Molecule SMILES: C1CC1C(=O)NC2CC2
Rotational constants A, B, C (GHz): 5.04633, 0.80687, 0.76897
Dipole moment mu (Debye): 3.2502
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1554.6379
Zero-point vibrational energy (Hartree): 0.171079
Internal energy at 0 K (Hartree): -403.155389
Internal energy at 298.15 K (Hartree): -403.146198
Enthalpy at 298.15 K (Hartree): -403.145253
Free energy at 298.15 K (Hartree): -403.190538
Heat capacity at 298.15 K (cal/mol K): 33.832
Atomization energy at 0 K (kcal/mol): -1930.557793878
Atomization energy at 298.15 K (kcal/mol): -1942.565806102
Atomization enthalpy at 298.15 K (kcal/mol): -1953.827082616
Atomization free energy at 298.15 K (kcal/mol): -1796.365621737