Molecule SMILES: CC12OC1CCNC2=O
Rotational constants A, B, C (GHz): 2.29893, 1.87888, 1.21931
Dipole moment mu (Debye): 4.3448
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1045.9957
Zero-point vibrational energy (Hartree): 0.148787
Internal energy at 0 K (Hartree): -439.115607
Internal energy at 298.15 K (Hartree): -439.107416
Enthalpy at 298.15 K (Hartree): -439.106472
Free energy at 298.15 K (Hartree): -439.148256
Heat capacity at 298.15 K (cal/mol K): 31.233
Atomization energy at 0 K (kcal/mol): -1769.2609979911
Atomization energy at 298.15 K (kcal/mol): -1780.1187862181
Atomization enthalpy at 298.15 K (kcal/mol): -1790.194698231
Atomization free energy at 298.15 K (kcal/mol): -1646.61499145