Molecule SMILES: COCC1C2C3CC1N23
Rotational constants A, B, C (GHz): 4.39292, 0.95233, 0.91837
Dipole moment mu (Debye): 2.5329
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1358.2141
Zero-point vibrational energy (Hartree): 0.171782
Internal energy at 0 K (Hartree): -403.072001
Internal energy at 298.15 K (Hartree): -403.063758
Enthalpy at 298.15 K (Hartree): -403.062814
Free energy at 298.15 K (Hartree): -403.105605
Heat capacity at 298.15 K (cal/mol K): 30.848
Atomization energy at 0 K (kcal/mol): -1878.2310733861
Atomization energy at 298.15 K (kcal/mol): -1890.8339641421
Atomization enthalpy at 298.15 K (kcal/mol): -1902.095868165
Atomization free energy at 298.15 K (kcal/mol): -1743.0693998401