Molecule SMILES: CC1CN1C(=O)CCO
Rotational constants A, B, C (GHz): 3.77473, 0.80265, 0.72135
Dipole moment mu (Debye): 1.8735
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1608.9303
Zero-point vibrational energy (Hartree): 0.168655
Internal energy at 0 K (Hartree): -440.283662
Internal energy at 298.15 K (Hartree): -440.273359
Enthalpy at 298.15 K (Hartree): -440.272415
Free energy at 298.15 K (Hartree): -440.320065
Heat capacity at 298.15 K (cal/mol K): 36.071
Atomization energy at 0 K (kcal/mol): -1874.374403072
Atomization energy at 298.15 K (kcal/mol): -1885.6839977791
Atomization enthalpy at 298.15 K (kcal/mol): -1896.945901802
Atomization free energy at 298.15 K (kcal/mol): -1740.713103545