Molecule SMILES: CC12NC1C(O)C1CC21
Rotational constants A, B, C (GHz): 2.71628, 1.64139, 1.27994
Dipole moment mu (Debye): 2.752
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1053.2302
Zero-point vibrational energy (Hartree): 0.17248
Internal energy at 0 K (Hartree): -403.118629
Internal energy at 298.15 K (Hartree): -403.110678
Enthalpy at 298.15 K (Hartree): -403.109734
Free energy at 298.15 K (Hartree): -403.150526
Heat capacity at 298.15 K (cal/mol K): 32.518
Atomization energy at 0 K (kcal/mol): -1907.490563038
Atomization energy at 298.15 K (kcal/mol): -1920.2766864221
Atomization enthalpy at 298.15 K (kcal/mol): -1931.538590445
Atomization free energy at 298.15 K (kcal/mol): -1771.257731629