Molecule SMILES: N#CC1NC11COC1
Rotational constants A, B, C (GHz): 4.51929, 1.43855, 1.25475
Dipole moment mu (Debye): 4.3207
Isotropic polarizability alpha (Bohr^3): 62.8
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 941.6687
Zero-point vibrational energy (Hartree): 0.10752
Internal energy at 0 K (Hartree): -378.67347
Internal energy at 298.15 K (Hartree): -378.66634
Enthalpy at 298.15 K (Hartree): -378.665395
Free energy at 298.15 K (Hartree): -378.705321
Heat capacity at 298.15 K (cal/mol K): 25.587
Atomization energy at 0 K (kcal/mol): -1384.078403539
Atomization energy at 298.15 K (kcal/mol): -1392.04714033
Atomization enthalpy at 298.15 K (kcal/mol): -1399.751068323
Atomization free energy at 298.15 K (kcal/mol): -1290.063122632