Molecule SMILES: N#CC12C3COC1CN23
Rotational constants A, B, C (GHz): 3.2853, 1.46189, 1.3968
Dipole moment mu (Debye): 3.9857
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 956.6622
Zero-point vibrational energy (Hartree): 0.114946
Internal energy at 0 K (Hartree): -416.767455
Internal energy at 298.15 K (Hartree): -416.760802
Enthalpy at 298.15 K (Hartree): -416.759858
Free energy at 298.15 K (Hartree): -416.798548
Heat capacity at 298.15 K (cal/mol K): 26.028
Atomization energy at 0 K (kcal/mol): -1539.206785956
Atomization energy at 298.15 K (kcal/mol): -1548.3640247931
Atomization enthalpy at 298.15 K (kcal/mol): -1556.660948791
Atomization free energy at 298.15 K (kcal/mol): -1435.588734822