Molecule SMILES: C1CC2(O1)C1NC2C=C1
Rotational constants A, B, C (GHz): 3.49938, 1.59128, 1.39654
Dipole moment mu (Debye): 0.3025
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 970.4266
Zero-point vibrational energy (Hartree): 0.149739
Internal energy at 0 K (Hartree): -401.877746
Internal energy at 298.15 K (Hartree): -401.870819
Enthalpy at 298.15 K (Hartree): -401.869875
Free energy at 298.15 K (Hartree): -401.909047
Heat capacity at 298.15 K (cal/mol K): 28.117
Atomization energy at 0 K (kcal/mol): -1756.6769325051
Atomization energy at 298.15 K (kcal/mol): -1768.328519617
Atomization enthalpy at 298.15 K (kcal/mol): -1778.40443163
Atomization free energy at 298.15 K (kcal/mol): -1633.441067504