Molecule SMILES: CC1C(C=O)N1CCO
Rotational constants A, B, C (GHz): 2.34255, 1.31137, 1.10036
Dipole moment mu (Debye): 3.6108
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1206.1289
Zero-point vibrational energy (Hartree): 0.169074
Internal energy at 0 K (Hartree): -440.252682
Internal energy at 298.15 K (Hartree): -440.242893
Enthalpy at 298.15 K (Hartree): -440.241949
Free energy at 298.15 K (Hartree): -440.287542
Heat capacity at 298.15 K (cal/mol K): 35.441
Atomization energy at 0 K (kcal/mol): -1854.934174252
Atomization energy at 298.15 K (kcal/mol): -1866.566308585
Atomization enthalpy at 298.15 K (kcal/mol): -1877.828212608
Atomization free energy at 298.15 K (kcal/mol): -1720.304628338