Molecule SMILES: CC1(CN1)C(=O)C(N)=N
Rotational constants A, B, C (GHz): 2.48605, 1.30821, 1.17868
Dipole moment mu (Debye): 5.1409
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1152.1102
Zero-point vibrational energy (Hartree): 0.146554
Internal energy at 0 K (Hartree): -435.252585
Internal energy at 298.15 K (Hartree): -435.242973
Enthalpy at 298.15 K (Hartree): -435.242029
Free energy at 298.15 K (Hartree): -435.288506
Heat capacity at 298.15 K (cal/mol K): 34.901
Atomization energy at 0 K (kcal/mol): -1694.3408159541
Atomization energy at 298.15 K (kcal/mol): -1704.306286383
Atomization enthalpy at 298.15 K (kcal/mol): -1714.382198396
Atomization free energy at 298.15 K (kcal/mol): -1573.387828695