Molecule SMILES: Cc1[nH]c2c(n1)NCC2
Rotational constants A, B, C (GHz): 4.67261, 1.22139, 0.99122
Dipole moment mu (Debye): 3.2925
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.1688
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1197.4212
Zero-point vibrational energy (Hartree): 0.151136
Internal energy at 0 K (Hartree): -398.166122
Internal energy at 298.15 K (Hartree): -398.158169
Enthalpy at 298.15 K (Hartree): -398.157225
Free energy at 298.15 K (Hartree): -398.198795
Heat capacity at 298.15 K (cal/mol K): 30.001
Atomization energy at 0 K (kcal/mol): -1776.76035805
Atomization energy at 298.15 K (kcal/mol): -1787.767493419
Atomization enthalpy at 298.15 K (kcal/mol): -1797.843405432
Atomization free energy at 298.15 K (kcal/mol): -1654.0252452311