Molecule SMILES: CC1CC(N)C(=O)O1
Rotational constants A, B, C (GHz): 3.43393, 1.72546, 1.24691
Dipole moment mu (Debye): 3.3158
Isotropic polarizability alpha (Bohr^3): 64.25
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 978.6188
Zero-point vibrational energy (Hartree): 0.143212
Internal energy at 0 K (Hartree): -401.048349
Internal energy at 298.15 K (Hartree): -401.040413
Enthalpy at 298.15 K (Hartree): -401.039469
Free energy at 298.15 K (Hartree): -401.080613
Heat capacity at 298.15 K (cal/mol K): 29.343
Atomization energy at 0 K (kcal/mol): -1630.904048617
Atomization energy at 298.15 K (kcal/mol): -1641.0326713861
Atomization enthalpy at 298.15 K (kcal/mol): -1650.516214903
Atomization free energy at 298.15 K (kcal/mol): -1517.1435695161