Molecule SMILES: CC12CCC1C2OC=N
Rotational constants A, B, C (GHz): 3.29189, 1.07618, 0.96146
Dipole moment mu (Debye): 3.4676
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1311.5779
Zero-point vibrational energy (Hartree): 0.170403
Internal energy at 0 K (Hartree): -403.119428
Internal energy at 298.15 K (Hartree): -403.110372
Enthalpy at 298.15 K (Hartree): -403.109427
Free energy at 298.15 K (Hartree): -403.153608
Heat capacity at 298.15 K (cal/mol K): 33.532
Atomization energy at 0 K (kcal/mol): -1907.9919427291
Atomization energy at 298.15 K (kcal/mol): -1920.0846686681
Atomization enthalpy at 298.15 K (kcal/mol): -1931.345945182
Atomization free energy at 298.15 K (kcal/mol): -1773.1917143671