Molecule SMILES: N#CC1NC11CC2OC12
Rotational constants A, B, C (GHz): 3.65288, 1.1653, 1.08345
Dipole moment mu (Debye): 5.0379
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1113.2845
Zero-point vibrational energy (Hartree): 0.112571
Internal energy at 0 K (Hartree): -416.740467
Internal energy at 298.15 K (Hartree): -416.733031
Enthalpy at 298.15 K (Hartree): -416.732087
Free energy at 298.15 K (Hartree): -416.772723
Heat capacity at 298.15 K (cal/mol K): 28.142
Atomization energy at 0 K (kcal/mol): -1522.271573064
Atomization energy at 298.15 K (kcal/mol): -1530.937472354
Atomization enthalpy at 298.15 K (kcal/mol): -1539.234396352
Atomization free energy at 298.15 K (kcal/mol): -1419.383314897