Molecule SMILES: CC12CC3OCC3C1N2
Rotational constants A, B, C (GHz): 3.56934, 1.44773, 1.28005
Dipole moment mu (Debye): 2.1747
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1054.7514
Zero-point vibrational energy (Hartree): 0.173368
Internal energy at 0 K (Hartree): -403.123134
Internal energy at 298.15 K (Hartree): -403.11563
Enthalpy at 298.15 K (Hartree): -403.114686
Free energy at 298.15 K (Hartree): -403.154672
Heat capacity at 298.15 K (cal/mol K): 30.445
Atomization energy at 0 K (kcal/mol): -1910.3174910831
Atomization energy at 298.15 K (kcal/mol): -1923.38411099
Atomization enthalpy at 298.15 K (kcal/mol): -1934.646015013
Atomization free energy at 298.15 K (kcal/mol): -1773.859383943