Molecule SMILES: CC12CCC1COC2=N
Rotational constants A, B, C (GHz): 2.11605, 1.88893, 1.43973
Dipole moment mu (Debye): 2.9214
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1026.0852
Zero-point vibrational energy (Hartree): 0.172596
Internal energy at 0 K (Hartree): -403.168019
Internal energy at 298.15 K (Hartree): -403.159852
Enthalpy at 298.15 K (Hartree): -403.158908
Free energy at 298.15 K (Hartree): -403.200615
Heat capacity at 298.15 K (cal/mol K): 31.822
Atomization energy at 0 K (kcal/mol): -1938.4832325481
Atomization energy at 298.15 K (kcal/mol): -1951.1338139881
Atomization enthalpy at 298.15 K (kcal/mol): -1962.395718011
Atomization free energy at 298.15 K (kcal/mol): -1802.6890299301