Molecule SMILES: CCC1=NOC(=N)O1
Rotational constants A, B, C (GHz): 6.78954, 1.31653, 1.11788
Dipole moment mu (Debye): 2.8472
Isotropic polarizability alpha (Bohr^3): 60.88
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1026.6311
Zero-point vibrational energy (Hartree): 0.106798
Internal energy at 0 K (Hartree): -415.858458
Internal energy at 298.15 K (Hartree): -415.851128
Enthalpy at 298.15 K (Hartree): -415.850183
Free energy at 298.15 K (Hartree): -415.890565
Heat capacity at 298.15 K (cal/mol K): 26.199
Atomization energy at 0 K (kcal/mol): -1363.484185668
Atomization energy at 298.15 K (kcal/mol): -1371.32679315
Atomization enthalpy at 298.15 K (kcal/mol): -1379.030721143
Atomization free energy at 298.15 K (kcal/mol): -1269.373523393