Molecule SMILES: CCC1C(O)C2NC12C
Rotational constants A, B, C (GHz): 2.31945, 1.43037, 1.04681
Dipole moment mu (Debye): 2.8505
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1248.2982
Zero-point vibrational energy (Hartree): 0.193806
Internal energy at 0 K (Hartree): -404.315745
Internal energy at 298.15 K (Hartree): -404.306254
Enthalpy at 298.15 K (Hartree): -404.30531
Free energy at 298.15 K (Hartree): -404.349672
Heat capacity at 298.15 K (cal/mol K): 36.447
Atomization energy at 0 K (kcal/mol): -2030.8400071681
Atomization energy at 298.15 K (kcal/mol): -2044.4368721801
Atomization enthalpy at 298.15 K (kcal/mol): -2056.884768213
Atomization free energy at 298.15 K (kcal/mol): -1882.510057257