Molecule SMILES: CCC1C2OC(=N)C12C
Rotational constants A, B, C (GHz): 2.50726, 1.27497, 1.07543
Dipole moment mu (Debye): 2.5669
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1248.3499
Zero-point vibrational energy (Hartree): 0.169703
Internal energy at 0 K (Hartree): -403.131912
Internal energy at 298.15 K (Hartree): -403.122588
Enthalpy at 298.15 K (Hartree): -403.121644
Free energy at 298.15 K (Hartree): -403.166214
Heat capacity at 298.15 K (cal/mol K): 34.516
Atomization energy at 0 K (kcal/mol): -1915.8257650851
Atomization energy at 298.15 K (kcal/mol): -1927.750318612
Atomization enthalpy at 298.15 K (kcal/mol): -1939.012222635
Atomization free energy at 298.15 K (kcal/mol): -1781.1020928211