Molecule SMILES: c1c(nn[nH]1)C2CCC2
Rotational constants A, B, C (GHz): 4.99179, 0.95536, 0.91809
Dipole moment mu (Debye): 4.0674
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1308.0584
Zero-point vibrational energy (Hartree): 0.150508
Internal energy at 0 K (Hartree): -398.12044
Internal energy at 298.15 K (Hartree): -398.112799
Enthalpy at 298.15 K (Hartree): -398.111855
Free energy at 298.15 K (Hartree): -398.154158
Heat capacity at 298.15 K (cal/mol K): 28.65
Atomization energy at 0 K (kcal/mol): -1748.094491912
Atomization energy at 298.15 K (kcal/mol): -1759.2974100891
Atomization enthalpy at 298.15 K (kcal/mol): -1769.373322102
Atomization free energy at 298.15 K (kcal/mol): -1626.0151259981