Molecule SMILES: CC1N=C(C=O)N2CC12
Rotational constants A, B, C (GHz): 3.47614, 1.26931, 1.0397
Dipole moment mu (Debye): 3.6219
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0746
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1154.452
Zero-point vibrational energy (Hartree): 0.136214
Internal energy at 0 K (Hartree): -417.998875
Internal energy at 298.15 K (Hartree): -417.990861
Enthalpy at 298.15 K (Hartree): -417.989917
Free energy at 298.15 K (Hartree): -418.031629
Heat capacity at 298.15 K (cal/mol K): 29.792
Atomization energy at 0 K (kcal/mol): -1684.082298822
Atomization energy at 298.15 K (kcal/mol): -1694.162603398
Atomization enthalpy at 298.15 K (kcal/mol): -1703.645519406
Atomization free energy at 298.15 K (kcal/mol): -1568.135578365