Molecule SMILES: CC1=C(CO)CC2NC12
Rotational constants A, B, C (GHz): 2.39059, 1.39388, 1.02887
Dipole moment mu (Debye): 2.5971
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1222.6664
Zero-point vibrational energy (Hartree): 0.171517
Internal energy at 0 K (Hartree): -403.131709
Internal energy at 298.15 K (Hartree): -403.122838
Enthalpy at 298.15 K (Hartree): -403.121893
Free energy at 298.15 K (Hartree): -403.165354
Heat capacity at 298.15 K (cal/mol K): 33.688
Atomization energy at 0 K (kcal/mol): -1915.6983807581
Atomization energy at 298.15 K (kcal/mol): -1927.907195862
Atomization enthalpy at 298.15 K (kcal/mol): -1939.168472376
Atomization free energy at 298.15 K (kcal/mol): -1780.562435081