Molecule SMILES: COC(=O)N1CCC1=N
Rotational constants A, B, C (GHz): 3.08386, 1.26164, 0.91083
Dipole moment mu (Debye): 0.6499
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1253.4764
Zero-point vibrational energy (Hartree): 0.135929
Internal energy at 0 K (Hartree): -455.18204
Internal energy at 298.15 K (Hartree): -455.172971
Enthalpy at 298.15 K (Hartree): -455.172027
Free energy at 298.15 K (Hartree): -455.216756
Heat capacity at 298.15 K (cal/mol K): 31.413
Atomization energy at 0 K (kcal/mol): -1662.344132044
Atomization energy at 298.15 K (kcal/mol): -1671.761787116
Atomization enthalpy at 298.15 K (kcal/mol): -1681.244703124
Atomization free energy at 298.15 K (kcal/mol): -1547.372560573