Molecule SMILES: CC1CNC(=O)CCO1
Rotational constants A, B, C (GHz): 3.11251, 1.21245, 0.93509
Dipole moment mu (Debye): 3.1463
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1267.4847
Zero-point vibrational energy (Hartree): 0.172182
Internal energy at 0 K (Hartree): -440.327772
Internal energy at 298.15 K (Hartree): -440.318995
Enthalpy at 298.15 K (Hartree): -440.318051
Free energy at 298.15 K (Hartree): -440.361281
Heat capacity at 298.15 K (cal/mol K): 33.397
Atomization energy at 0 K (kcal/mol): -1902.053825062
Atomization energy at 298.15 K (kcal/mol): -1914.320998503
Atomization enthalpy at 298.15 K (kcal/mol): -1925.582902526
Atomization free energy at 298.15 K (kcal/mol): -1766.576514489