Molecule SMILES: CC1(CN=CO1)OC=N
Rotational constants A, B, C (GHz): 3.131, 1.19675, 1.10138
Dipole moment mu (Debye): 3.3433
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1157.4218
Zero-point vibrational energy (Hartree): 0.135445
Internal energy at 0 K (Hartree): -455.16309
Internal energy at 298.15 K (Hartree): -455.154574
Enthalpy at 298.15 K (Hartree): -455.15363
Free energy at 298.15 K (Hartree): -455.196691
Heat capacity at 298.15 K (cal/mol K): 31.066
Atomization energy at 0 K (kcal/mol): -1650.4528364941
Atomization energy at 298.15 K (kcal/mol): -1660.2175040431
Atomization enthalpy at 298.15 K (kcal/mol): -1669.7004200511
Atomization free energy at 298.15 K (kcal/mol): -1534.781592488