Molecule SMILES: N=C1CN=COCCO1
Rotational constants A, B, C (GHz): 2.68456, 1.61362, 1.11201
Dipole moment mu (Debye): 4.0682
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1068.9455
Zero-point vibrational energy (Hartree): 0.137487
Internal energy at 0 K (Hartree): -455.135706
Internal energy at 298.15 K (Hartree): -455.127871
Enthalpy at 298.15 K (Hartree): -455.126926
Free energy at 298.15 K (Hartree): -455.16828
Heat capacity at 298.15 K (cal/mol K): 29.504
Atomization energy at 0 K (kcal/mol): -1633.269130038
Atomization energy at 298.15 K (kcal/mol): -1643.461131216
Atomization enthalpy at 298.15 K (kcal/mol): -1652.943419715
Atomization free energy at 298.15 K (kcal/mol): -1516.953434289