Molecule SMILES: CCCC1=NOC(=N)O1
Rotational constants A, B, C (GHz): 6.37072, 0.78, 0.70394
Dipole moment mu (Debye): 2.9899
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1585.1781
Zero-point vibrational energy (Hartree): 0.135116
Internal energy at 0 K (Hartree): -455.147094
Internal energy at 298.15 K (Hartree): -455.138383
Enthalpy at 298.15 K (Hartree): -455.137439
Free energy at 298.15 K (Hartree): -455.181604
Heat capacity at 298.15 K (cal/mol K): 31.092
Atomization energy at 0 K (kcal/mol): -1640.41520253
Atomization energy at 298.15 K (kcal/mol): -1650.057505824
Atomization enthalpy at 298.15 K (kcal/mol): -1659.540421832
Atomization free energy at 298.15 K (kcal/mol): -1525.3143642051