Molecule SMILES: N#CC1OC2CNC1C2
Rotational constants A, B, C (GHz): 3.15969, 1.50702, 1.40527
Dipole moment mu (Debye): 5.7588
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 971.5808
Zero-point vibrational energy (Hartree): 0.139403
Internal energy at 0 K (Hartree): -418.01063
Internal energy at 298.15 K (Hartree): -418.003624
Enthalpy at 298.15 K (Hartree): -418.00268
Free energy at 298.15 K (Hartree): -418.042123
Heat capacity at 298.15 K (cal/mol K): 27.758
Atomization energy at 0 K (kcal/mol): -1691.458667117
Atomization energy at 298.15 K (kcal/mol): -1702.171500765
Atomization enthalpy at 298.15 K (kcal/mol): -1711.654416773
Atomization free energy at 298.15 K (kcal/mol): -1574.720657811