Molecule SMILES: C1CC1CCOC(=O)N
Rotational constants A, B, C (GHz): 5.60593, 0.59455, 0.56147
Dipole moment mu (Debye): 2.4003
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1964.6409
Zero-point vibrational energy (Hartree): 0.170424
Internal energy at 0 K (Hartree): -440.319928
Internal energy at 298.15 K (Hartree): -440.31
Enthalpy at 298.15 K (Hartree): -440.309056
Free energy at 298.15 K (Hartree): -440.356526
Heat capacity at 298.15 K (cal/mol K): 35.409
Atomization energy at 0 K (kcal/mol): -1897.131644466
Atomization energy at 298.15 K (kcal/mol): -1908.676555048
Atomization enthalpy at 298.15 K (kcal/mol): -1919.938459071
Atomization free energy at 298.15 K (kcal/mol): -1763.592709194