Molecule SMILES: O=C(C1CN1)C1CCC1
Rotational constants A, B, C (GHz): 4.33749, 0.90326, 0.8488
Dipole moment mu (Debye): 2.4772
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1430.9191
Zero-point vibrational energy (Hartree): 0.171848
Internal energy at 0 K (Hartree): -403.130838
Internal energy at 298.15 K (Hartree): -403.122041
Enthalpy at 298.15 K (Hartree): -403.121097
Free energy at 298.15 K (Hartree): -403.165677
Heat capacity at 298.15 K (cal/mol K): 32.111
Atomization energy at 0 K (kcal/mol): -1915.151820419
Atomization energy at 298.15 K (kcal/mol): -1927.4070711891
Atomization enthalpy at 298.15 K (kcal/mol): -1938.668975212
Atomization free energy at 298.15 K (kcal/mol): -1780.765120488