Molecule SMILES: O=C1C2CC2N1C1CC1
Rotational constants A, B, C (GHz): 2.85291, 1.51208, 1.16912
Dipole moment mu (Debye): 3.5168
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1085.6527
Zero-point vibrational energy (Hartree): 0.148171
Internal energy at 0 K (Hartree): -401.919753
Internal energy at 298.15 K (Hartree): -401.911889
Enthalpy at 298.15 K (Hartree): -401.910945
Free energy at 298.15 K (Hartree): -401.953161
Heat capacity at 298.15 K (cal/mol K): 30.057
Atomization energy at 0 K (kcal/mol): -1783.0367030681
Atomization energy at 298.15 K (kcal/mol): -1794.100314247
Atomization enthalpy at 298.15 K (kcal/mol): -1804.17622626
Atomization free energy at 298.15 K (kcal/mol): -1661.1229995301