Molecule SMILES: CCC1C2CC2OC1=N
Rotational constants A, B, C (GHz): 2.69523, 1.45706, 1.05824
Dipole moment mu (Debye): 2.7905
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1181.3499
Zero-point vibrational energy (Hartree): 0.171922
Internal energy at 0 K (Hartree): -403.159001
Internal energy at 298.15 K (Hartree): -403.150602
Enthalpy at 298.15 K (Hartree): -403.149658
Free energy at 298.15 K (Hartree): -403.192217
Heat capacity at 298.15 K (cal/mol K): 32.413
Atomization energy at 0 K (kcal/mol): -1932.8243563861
Atomization energy at 298.15 K (kcal/mol): -1945.3293557381
Atomization enthalpy at 298.15 K (kcal/mol): -1956.591259761
Atomization free energy at 298.15 K (kcal/mol): -1797.4192093481