Molecule SMILES: c1c2c(no1)NCCN2
Rotational constants A, B, C (GHz): 3.54896, 1.5845, 1.13242
Dipole moment mu (Debye): 4.3913
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1020.1421
Zero-point vibrational energy (Hartree): 0.128612
Internal energy at 0 K (Hartree): -434.053068
Internal energy at 298.15 K (Hartree): -434.046269
Enthalpy at 298.15 K (Hartree): -434.045324
Free energy at 298.15 K (Hartree): -434.084165
Heat capacity at 298.15 K (cal/mol K): 27.243
Atomization energy at 0 K (kcal/mol): -1569.484722715
Atomization energy at 298.15 K (kcal/mol): -1579.438270473
Atomization enthalpy at 298.15 K (kcal/mol): -1588.327562967
Atomization free energy at 298.15 K (kcal/mol): -1458.875593812