Molecule SMILES: OC1CC11COC(=N)N1
Rotational constants A, B, C (GHz): 4.17554, 1.0951, 0.98358
Dipole moment mu (Debye): 4.4626
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1200.9937
Zero-point vibrational energy (Hartree): 0.136562
Internal energy at 0 K (Hartree): -455.138238
Internal energy at 298.15 K (Hartree): -455.130025
Enthalpy at 298.15 K (Hartree): -455.129081
Free energy at 298.15 K (Hartree): -455.171148
Heat capacity at 298.15 K (cal/mol K): 31.372
Atomization energy at 0 K (kcal/mol): -1634.8579828261
Atomization energy at 298.15 K (kcal/mol): -1644.8127856021
Atomization enthalpy at 298.15 K (kcal/mol): -1654.29570161
Atomization free energy at 298.15 K (kcal/mol): -1518.7531301011