Molecule SMILES: C1NC1C12CCC1CO2
Rotational constants A, B, C (GHz): 3.08641, 1.36991, 1.17267
Dipole moment mu (Debye): 1.4441
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1127.252
Zero-point vibrational energy (Hartree): 0.172223
Internal energy at 0 K (Hartree): -403.085477
Internal energy at 298.15 K (Hartree): -403.077448
Enthalpy at 298.15 K (Hartree): -403.076504
Free energy at 298.15 K (Hartree): -403.118466
Heat capacity at 298.15 K (cal/mol K): 31.008
Atomization energy at 0 K (kcal/mol): -1886.6873846701
Atomization energy at 298.15 K (kcal/mol): -1899.4245623521
Atomization enthalpy at 298.15 K (kcal/mol): -1910.686466375
Atomization free energy at 298.15 K (kcal/mol): -1751.139793089