Molecule SMILES: CCC1CC2C1OC2=N
Rotational constants A, B, C (GHz): 3.34728, 1.07597, 1.04232
Dipole moment mu (Debye): 2.7719
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1272.0435
Zero-point vibrational energy (Hartree): 0.171571
Internal energy at 0 K (Hartree): -403.139795
Internal energy at 298.15 K (Hartree): -403.131315
Enthalpy at 298.15 K (Hartree): -403.130371
Free energy at 298.15 K (Hartree): -403.17331
Heat capacity at 298.15 K (cal/mol K): 32.235
Atomization energy at 0 K (kcal/mol): -1920.7724185321
Atomization energy at 298.15 K (kcal/mol): -1933.2265896551
Atomization enthalpy at 298.15 K (kcal/mol): -1944.488493678
Atomization free energy at 298.15 K (kcal/mol): -1785.5548966851