Molecule SMILES: N#CC1C2CNCC1O2
Rotational constants A, B, C (GHz): 2.68151, 1.57399, 1.45306
Dipole moment mu (Debye): 3.1157
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 967.5553
Zero-point vibrational energy (Hartree): 0.139549
Internal energy at 0 K (Hartree): -417.991389
Internal energy at 298.15 K (Hartree): -417.984217
Enthalpy at 298.15 K (Hartree): -417.983273
Free energy at 298.15 K (Hartree): -418.023023
Heat capacity at 298.15 K (cal/mol K): 28.036
Atomization energy at 0 K (kcal/mol): -1679.384766448
Atomization energy at 298.15 K (kcal/mol): -1689.993433602
Atomization enthalpy at 298.15 K (kcal/mol): -1699.47634961
Atomization free energy at 298.15 K (kcal/mol): -1562.7352359111