Molecule SMILES: CCC1=C(C)CC2NC12
Rotational constants A, B, C (GHz): 2.14994, 1.48368, 1.00222
Dipole moment mu (Debye): 1.3321
Isotropic polarizability alpha (Bohr^3): 89.62
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1287.9115
Zero-point vibrational energy (Hartree): 0.194601
Internal energy at 0 K (Hartree): -367.210586
Internal energy at 298.15 K (Hartree): -367.201338
Enthalpy at 298.15 K (Hartree): -367.200394
Free energy at 298.15 K (Hartree): -367.244697
Heat capacity at 298.15 K (cal/mol K): 35.173
Atomization energy at 0 K (kcal/mol): -2101.527641
Atomization energy at 298.15 K (kcal/mol): -2115.2776182081
Atomization enthalpy at 298.15 K (kcal/mol): -2127.725514241
Atomization free energy at 298.15 K (kcal/mol): -1953.569176417