Molecule SMILES: CCC1(CC1)OC(=O)N
Rotational constants A, B, C (GHz): 2.27266, 1.27491, 1.06535
Dipole moment mu (Debye): 2.1998
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1255.0401
Zero-point vibrational energy (Hartree): 0.169259
Internal energy at 0 K (Hartree): -440.323709
Internal energy at 298.15 K (Hartree): -440.313799
Enthalpy at 298.15 K (Hartree): -440.312855
Free energy at 298.15 K (Hartree): -440.358752
Heat capacity at 298.15 K (cal/mol K): 36.637
Atomization energy at 0 K (kcal/mol): -1899.5042559951
Atomization energy at 298.15 K (kcal/mol): -1911.0604617391
Atomization enthalpy at 298.15 K (kcal/mol): -1922.3223657621
Atomization free energy at 298.15 K (kcal/mol): -1764.989544228