Molecule SMILES: CC12C3C1C1(O)CN2C31
Rotational constants A, B, C (GHz): 3.45732, 1.60064, 1.47746
Dipole moment mu (Debye): 0.5245
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 953.9069
Zero-point vibrational energy (Hartree): 0.147703
Internal energy at 0 K (Hartree): -401.856053
Internal energy at 298.15 K (Hartree): -401.848756
Enthalpy at 298.15 K (Hartree): -401.847812
Free energy at 298.15 K (Hartree): -401.88717
Heat capacity at 298.15 K (cal/mol K): 30.084
Atomization energy at 0 K (kcal/mol): -1743.064379768
Atomization energy at 298.15 K (kcal/mol): -1754.48378855
Atomization enthalpy at 298.15 K (kcal/mol): -1764.559700563
Atomization free energy at 298.15 K (kcal/mol): -1619.7130531111