Molecule SMILES: CN=C1ON=C(C)C=C1
Rotational constants A, B, C (GHz): 4.64803, 1.07112, 0.88002
Dipole moment mu (Debye): 3.2117
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.1602
Electronic spatial extent r2 (Bohr^2): 1314.7119
Zero-point vibrational energy (Hartree): 0.134691
Internal energy at 0 K (Hartree): -417.996539
Internal energy at 298.15 K (Hartree): -417.9878
Enthalpy at 298.15 K (Hartree): -417.986855
Free energy at 298.15 K (Hartree): -418.030226
Heat capacity at 298.15 K (cal/mol K): 31.72
Atomization energy at 0 K (kcal/mol): -1682.616437798
Atomization energy at 298.15 K (kcal/mol): -1692.241798349
Atomization enthalpy at 298.15 K (kcal/mol): -1701.724086848
Atomization free energy at 298.15 K (kcal/mol): -1567.255183238