Molecule SMILES: CC1(NCC1=NO)C#C
Rotational constants A, B, C (GHz): 2.42639, 1.20198, 1.1235
Dipole moment mu (Debye): 0.84
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1194.362
Zero-point vibrational energy (Hartree): 0.133176
Internal energy at 0 K (Hartree): -417.902519
Internal energy at 298.15 K (Hartree): -417.893078
Enthalpy at 298.15 K (Hartree): -417.892133
Free energy at 298.15 K (Hartree): -417.936582
Heat capacity at 298.15 K (cal/mol K): 34.968
Atomization energy at 0 K (kcal/mol): -1623.618041618
Atomization energy at 298.15 K (kcal/mol): -1632.802890851
Atomization enthalpy at 298.15 K (kcal/mol): -1642.28517935
Atomization free energy at 298.15 K (kcal/mol): -1508.492730442