Molecule SMILES: CCC1(O)CC2NC12C
Rotational constants A, B, C (GHz): 2.52538, 1.32998, 1.20606
Dipole moment mu (Debye): 0.6587
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1195.7898
Zero-point vibrational energy (Hartree): 0.192526
Internal energy at 0 K (Hartree): -404.314189
Internal energy at 298.15 K (Hartree): -404.304421
Enthalpy at 298.15 K (Hartree): -404.303477
Free energy at 298.15 K (Hartree): -404.348099
Heat capacity at 298.15 K (cal/mol K): 37.612
Atomization energy at 0 K (kcal/mol): -2029.8636031641
Atomization energy at 298.15 K (kcal/mol): -2043.286648183
Atomization enthalpy at 298.15 K (kcal/mol): -2055.734544216
Atomization free energy at 298.15 K (kcal/mol): -1881.5229856