Molecule SMILES: C1NC1C12NC1C1CC21
Rotational constants A, B, C (GHz): 4.30651, 1.20019, 1.12256
Dipole moment mu (Debye): 2.8275
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1140.7785
Zero-point vibrational energy (Hartree): 0.160928
Internal energy at 0 K (Hartree): -381.952419
Internal energy at 298.15 K (Hartree): -381.944954
Enthalpy at 298.15 K (Hartree): -381.94401
Free energy at 298.15 K (Hartree): -381.984378
Heat capacity at 298.15 K (cal/mol K): 30.194
Atomization energy at 0 K (kcal/mol): -1791.263973567
Atomization energy at 298.15 K (kcal/mol): -1803.466513581
Atomization enthalpy at 298.15 K (kcal/mol): -1814.135421599
Atomization free energy at 298.15 K (kcal/mol): -1661.703445355