Molecule SMILES: CC12C3C1N1CC2(O)C31
Rotational constants A, B, C (GHz): 2.3843, 2.21915, 1.60514
Dipole moment mu (Debye): 0.9557
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 904.0312
Zero-point vibrational energy (Hartree): 0.147849
Internal energy at 0 K (Hartree): -401.853818
Internal energy at 298.15 K (Hartree): -401.846481
Enthalpy at 298.15 K (Hartree): -401.845536
Free energy at 298.15 K (Hartree): -401.885008
Heat capacity at 298.15 K (cal/mol K): 29.997
Atomization energy at 0 K (kcal/mol): -1741.661897153
Atomization energy at 298.15 K (kcal/mol): -1753.056205575
Atomization enthalpy at 298.15 K (kcal/mol): -1763.131490079
Atomization free energy at 298.15 K (kcal/mol): -1618.3563786531