Molecule SMILES: OC12CCC1OC(=N)C2
Rotational constants A, B, C (GHz): 2.82322, 1.4864, 1.24141
Dipole moment mu (Debye): 3.133
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1056.7488
Zero-point vibrational energy (Hartree): 0.148354
Internal energy at 0 K (Hartree): -439.096296
Internal energy at 298.15 K (Hartree): -439.088391
Enthalpy at 298.15 K (Hartree): -439.087446
Free energy at 298.15 K (Hartree): -439.128946
Heat capacity at 298.15 K (cal/mol K): 30.931
Atomization energy at 0 K (kcal/mol): -1757.1431716921
Atomization energy at 298.15 K (kcal/mol): -1768.180427493
Atomization enthalpy at 298.15 K (kcal/mol): -1778.255711997
Atomization free energy at 298.15 K (kcal/mol): -1634.49779266