Molecule SMILES: CC(C)(O)C12CCC1N2
Rotational constants A, B, C (GHz): 2.73512, 1.31964, 1.19909
Dipole moment mu (Debye): 1.9586
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1176.1363
Zero-point vibrational energy (Hartree): 0.19341
Internal energy at 0 K (Hartree): -404.315412
Internal energy at 298.15 K (Hartree): -404.30608
Enthalpy at 298.15 K (Hartree): -404.305136
Free energy at 298.15 K (Hartree): -404.349064
Heat capacity at 298.15 K (cal/mol K): 36.806
Atomization energy at 0 K (kcal/mol): -2030.631046671
Atomization energy at 298.15 K (kcal/mol): -2044.327685614
Atomization enthalpy at 298.15 K (kcal/mol): -2056.775581647
Atomization free energy at 298.15 K (kcal/mol): -1882.128531785