Molecule SMILES: CC12OCC3C4C1C2N34
Rotational constants A, B, C (GHz): 3.05455, 2.00537, 1.4855
Dipole moment mu (Debye): 0.8939
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 912.6306
Zero-point vibrational energy (Hartree): 0.148912
Internal energy at 0 K (Hartree): -401.869586
Internal energy at 298.15 K (Hartree): -401.862617
Enthalpy at 298.15 K (Hartree): -401.861673
Free energy at 298.15 K (Hartree): -401.900583
Heat capacity at 298.15 K (cal/mol K): 28.506
Atomization energy at 0 K (kcal/mol): -1751.5564590651
Atomization energy at 298.15 K (kcal/mol): -1763.181690799
Atomization enthalpy at 298.15 K (kcal/mol): -1773.257602812
Atomization free energy at 298.15 K (kcal/mol): -1628.129831328