Molecule SMILES: N=C(C=O)N1CCC1=N
Rotational constants A, B, C (GHz): 2.89334, 1.28008, 0.9075
Dipole moment mu (Debye): 4.466
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0757
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1222.8931
Zero-point vibrational energy (Hartree): 0.123656
Internal energy at 0 K (Hartree): -434.060219
Internal energy at 298.15 K (Hartree): -434.051596
Enthalpy at 298.15 K (Hartree): -434.050652
Free energy at 298.15 K (Hartree): -434.094544
Heat capacity at 298.15 K (cal/mol K): 30.53
Atomization energy at 0 K (kcal/mol): -1573.972039574
Atomization energy at 298.15 K (kcal/mol): -1582.781010916
Atomization enthalpy at 298.15 K (kcal/mol): -1591.670930919
Atomization free energy at 298.15 K (kcal/mol): -1465.388509723