Molecule SMILES: C1CN1C12CC1C1NC21
Rotational constants A, B, C (GHz): 3.90093, 1.32801, 1.19996
Dipole moment mu (Debye): 2.2843
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.195
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1082.1242
Zero-point vibrational energy (Hartree): 0.159715
Internal energy at 0 K (Hartree): -381.93997
Internal energy at 298.15 K (Hartree): -381.932477
Enthalpy at 298.15 K (Hartree): -381.931533
Free energy at 298.15 K (Hartree): -381.971866
Heat capacity at 298.15 K (cal/mol K): 30.502
Atomization energy at 0 K (kcal/mol): -1783.4521140261
Atomization energy at 298.15 K (kcal/mol): -1795.6370837881
Atomization enthalpy at 298.15 K (kcal/mol): -1806.305991806
Atomization free energy at 298.15 K (kcal/mol): -1653.852052747