Molecule SMILES: Cc1nc([nH]n1)N2CC2
Rotational constants A, B, C (GHz): 4.28231, 1.11034, 0.95181
Dipole moment mu (Debye): 1.8581
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1247.1203
Zero-point vibrational energy (Hartree): 0.137853
Internal energy at 0 K (Hartree): -414.194414
Internal energy at 298.15 K (Hartree): -414.186223
Enthalpy at 298.15 K (Hartree): -414.185279
Free energy at 298.15 K (Hartree): -414.228889
Heat capacity at 298.15 K (cal/mol K): 29.628
Atomization energy at 0 K (kcal/mol): -1645.909671334
Atomization energy at 298.15 K (kcal/mol): -1655.878279308
Atomization enthalpy at 298.15 K (kcal/mol): -1665.361195316
Atomization free energy at 298.15 K (kcal/mol): -1530.6827037