Molecule SMILES: C1CC1N(C=N)C=O
Rotational constants A, B, C (GHz): 2.60805, 1.85273, 1.18655
Dipole moment mu (Debye): 4.0139
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1005.5516
Zero-point vibrational energy (Hartree): 0.130719
Internal energy at 0 K (Hartree): -379.924484
Internal energy at 298.15 K (Hartree): -379.916517
Enthalpy at 298.15 K (Hartree): -379.915573
Free energy at 298.15 K (Hartree): -379.957464
Heat capacity at 298.15 K (cal/mol K): 28.53
Atomization energy at 0 K (kcal/mol): -1541.249327751
Atomization energy at 298.15 K (kcal/mol): -1550.469944997
Atomization enthalpy at 298.15 K (kcal/mol): -1559.360492509
Atomization free energy at 298.15 K (kcal/mol): -1434.571542733