Molecule SMILES: O=CNC1CCC1=O
Rotational constants A, B, C (GHz): 4.07877, 1.31939, 1.10772
Dipole moment mu (Debye): 2.8577
Isotropic polarizability alpha (Bohr^3): 64.43
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1049.3709
Zero-point vibrational energy (Hartree): 0.11831
Internal energy at 0 K (Hartree): -399.830751
Internal energy at 298.15 K (Hartree): -399.82293
Enthalpy at 298.15 K (Hartree): -399.821986
Free energy at 298.15 K (Hartree): -399.86412
Heat capacity at 298.15 K (cal/mol K): 27.525
Atomization energy at 0 K (kcal/mol): -1494.7019651491
Atomization energy at 298.15 K (kcal/mol): -1503.125645965
Atomization enthalpy at 298.15 K (kcal/mol): -1511.423197472
Atomization free energy at 298.15 K (kcal/mol): -1395.005845265