Molecule SMILES: N#CC1OC2CCNC12
Rotational constants A, B, C (GHz): 2.79031, 1.56603, 1.31928
Dipole moment mu (Debye): 5.2682
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1002.7319
Zero-point vibrational energy (Hartree): 0.138697
Internal energy at 0 K (Hartree): -418.000457
Internal energy at 298.15 K (Hartree): -417.993038
Enthalpy at 298.15 K (Hartree): -417.992094
Free energy at 298.15 K (Hartree): -418.032634
Heat capacity at 298.15 K (cal/mol K): 28.431
Atomization energy at 0 K (kcal/mol): -1685.07501806
Atomization energy at 298.15 K (kcal/mol): -1695.528690491
Atomization enthalpy at 298.15 K (kcal/mol): -1705.011606499
Atomization free energy at 298.15 K (kcal/mol): -1568.76622491